REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1uk1_1_A DATA FIRST_RESID 662 DATA SEQUENCE KSKLPKPVQD LIKMIFDVES MKKAMVEYEI DLQKMPLGKL SKRQIQAAYS DATA SEQUENCE ILSEVQQAVS QGSSDSQILD LSNRFYTLIP HDFGMKKPPL LNNADSVQAK DATA SEQUENCE VEMLDNLLDI EVAYSLLRGG SDDSSKDPID VNYEKLKTDI KVVDRDSEEA DATA SEQUENCE EIIRKYVKNT HATTHNAYDL EVIDIFKIER EGECQRYKPF KQLHNRRLLW DATA SEQUENCE HGSRTTNFAG ILSQGLRIAP PEAPVTGYMF GKGIYFADMV SKSANYCHTS DATA SEQUENCE QGDPIGLILL GEVALGNMYE LKHASHISKL PKGKHSVKGL GKTTPDPSAN DATA SEQUENCE ISLDGVDVPL GTGISSGVND TSLLYNEYIV YDIAQVNLKY LLKLKFNFKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 662 K HA 0.000 nan 4.320 nan 0.000 0.191 662 K C 0.000 176.583 176.600 -0.029 0.000 0.988 662 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 662 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 663 S N 2.448 118.123 115.700 -0.042 0.000 2.737 663 S HA -0.081 4.387 4.470 -0.004 0.000 0.315 663 S C 0.644 175.208 174.600 -0.059 0.000 1.236 663 S CA 0.294 58.457 58.200 -0.063 0.000 1.093 663 S CB 0.269 63.408 63.200 -0.102 0.000 0.832 663 S HN 0.575 nan 8.310 nan 0.000 0.507 664 K N 1.513 121.882 120.400 -0.052 0.000 2.455 664 K HA -0.162 4.155 4.320 -0.004 0.000 0.200 664 K C 0.196 176.756 176.600 -0.068 0.000 1.045 664 K CA 0.589 56.847 56.287 -0.049 0.000 0.932 664 K CB -0.892 31.585 32.500 -0.039 0.000 0.754 664 K HN 0.449 nan 8.250 nan 0.000 0.486 665 L N 3.133 124.287 121.223 -0.116 0.000 2.706 665 L HA -0.021 4.316 4.340 -0.004 0.000 0.282 665 L C -1.972 174.857 176.870 -0.070 0.000 1.219 665 L CA -1.248 53.501 54.840 -0.153 0.000 0.935 665 L CB -0.686 41.211 42.059 -0.269 0.000 1.204 665 L HN 0.157 nan 8.230 nan 0.000 0.491 666 P HA -0.115 nan 4.420 nan 0.000 0.263 666 P C 0.360 177.677 177.300 0.029 0.000 1.168 666 P CA 0.068 63.173 63.100 0.009 0.000 0.759 666 P CB 0.251 31.974 31.700 0.039 0.000 0.782 667 K N 5.437 125.854 120.400 0.029 0.000 2.103 667 K HA -0.130 4.188 4.320 -0.004 0.000 0.207 667 K C -1.317 175.333 176.600 0.084 0.000 1.048 667 K CA 1.846 58.157 56.287 0.041 0.000 0.930 667 K CB -2.171 30.346 32.500 0.027 0.000 0.716 667 K HN 0.228 nan 8.250 nan 0.000 0.444 668 P HA -0.141 nan 4.420 nan 0.000 0.217 668 P C 1.811 179.332 177.300 0.368 0.000 1.151 668 P CA 1.140 64.368 63.100 0.213 0.000 0.849 668 P CB -0.029 31.749 31.700 0.130 0.000 0.787 669 V N -0.220 119.876 119.914 0.303 0.000 2.229 669 V HA -0.296 3.822 4.120 -0.004 0.000 0.243 669 V C 2.511 178.659 176.094 0.091 0.000 1.042 669 V CA 1.878 64.299 62.300 0.201 0.000 1.000 669 V CB -1.504 30.397 31.823 0.130 0.000 0.637 669 V HN 0.143 nan 8.190 nan 0.000 0.446 670 Q N -0.030 119.795 119.800 0.040 0.000 2.103 670 Q HA -0.320 4.018 4.340 -0.004 0.000 0.213 670 Q C 2.060 178.096 176.000 0.060 0.000 1.008 670 Q CA 2.203 58.023 55.803 0.029 0.000 0.879 670 Q CB -0.500 28.241 28.738 0.006 0.000 0.946 670 Q HN 0.656 nan 8.270 nan 0.000 0.413 671 D N 0.574 121.022 120.400 0.080 0.000 2.117 671 D HA -0.143 4.494 4.640 -0.004 0.000 0.197 671 D C 2.013 178.371 176.300 0.097 0.000 0.987 671 D CA 0.863 54.915 54.000 0.088 0.000 0.829 671 D CB -0.197 40.658 40.800 0.092 0.000 0.961 671 D HN 0.185 nan 8.370 nan 0.000 0.460 672 L N 0.718 122.004 121.223 0.105 0.000 2.083 672 L HA -0.160 4.178 4.340 -0.004 0.000 0.209 672 L C 2.030 178.933 176.870 0.055 0.000 1.083 672 L CA 1.207 56.065 54.840 0.030 0.000 0.752 672 L CB -0.245 41.724 42.059 -0.151 0.000 0.899 672 L HN -0.116 nan 8.230 nan 0.000 0.433 673 I N 0.372 121.007 120.570 0.107 0.000 2.069 673 I HA -0.335 3.832 4.170 -0.004 0.000 0.237 673 I C 2.541 178.819 176.117 0.268 0.000 1.053 673 I CA 1.684 63.120 61.300 0.227 0.000 1.311 673 I CB -1.416 36.674 38.000 0.150 0.000 1.030 673 I HN 0.372 nan 8.210 nan 0.000 0.398 674 K N 0.469 120.959 120.400 0.150 0.000 2.107 674 K HA -0.255 4.063 4.320 -0.004 0.000 0.211 674 K C 2.094 178.786 176.600 0.154 0.000 1.049 674 K CA 2.523 58.894 56.287 0.140 0.000 0.927 674 K CB -0.345 32.207 32.500 0.087 0.000 0.714 674 K HN 0.516 nan 8.250 nan 0.000 0.452 675 M N -0.122 119.552 119.600 0.122 0.000 2.349 675 M HA 0.019 4.496 4.480 -0.004 0.000 0.266 675 M C 1.922 178.273 176.300 0.086 0.000 1.076 675 M CA 1.411 56.767 55.300 0.093 0.000 1.126 675 M CB -0.422 32.215 32.600 0.062 0.000 1.392 675 M HN 0.138 nan 8.290 nan 0.000 0.440 676 I N -2.620 118.006 120.570 0.094 0.000 3.251 676 I HA 0.140 4.307 4.170 -0.004 0.000 0.277 676 I C 0.375 176.433 176.117 -0.099 0.000 1.268 676 I CA 0.559 61.861 61.300 0.004 0.000 1.449 676 I CB -0.350 37.622 38.000 -0.045 0.000 1.083 676 I HN 0.127 nan 8.210 nan 0.000 0.464 677 F N 1.958 121.944 119.950 0.060 0.000 2.819 677 F HA 0.286 4.811 4.527 -0.004 0.000 0.294 677 F C 0.421 176.262 175.800 0.068 0.000 1.166 677 F CA -0.555 57.483 58.000 0.063 0.000 1.374 677 F CB -0.071 38.957 39.000 0.048 0.000 0.956 677 F HN 0.023 nan 8.300 nan 0.000 0.509 678 D N 0.980 121.495 120.400 0.193 0.000 2.494 678 D HA 0.106 4.743 4.640 -0.004 0.000 0.217 678 D C 1.400 177.776 176.300 0.128 0.000 1.153 678 D CA 0.133 54.220 54.000 0.145 0.000 0.954 678 D CB 0.671 41.534 40.800 0.105 0.000 1.034 678 D HN 0.087 nan 8.370 nan 0.000 0.518 679 V N 3.281 123.293 119.914 0.162 0.000 2.252 679 V HA -0.316 3.802 4.120 -0.004 0.000 0.255 679 V C 2.382 178.522 176.094 0.078 0.000 1.071 679 V CA 2.061 64.454 62.300 0.156 0.000 1.050 679 V CB -0.750 31.211 31.823 0.230 0.000 0.654 679 V HN 0.593 nan 8.190 nan 0.000 0.448 680 E N 0.351 120.588 120.200 0.061 0.000 2.055 680 E HA -0.368 3.979 4.350 -0.004 0.000 0.209 680 E C 2.457 179.066 176.600 0.015 0.000 1.036 680 E CA 2.289 58.705 56.400 0.028 0.000 0.849 680 E CB -0.424 29.291 29.700 0.025 0.000 0.767 680 E HN 0.548 nan 8.360 nan 0.000 0.461 681 S N -0.200 115.516 115.700 0.027 0.000 2.408 681 S HA -0.279 4.188 4.470 -0.004 0.000 0.241 681 S C 2.037 176.649 174.600 0.019 0.000 1.080 681 S CA 2.394 60.608 58.200 0.023 0.000 1.109 681 S CB -0.312 62.913 63.200 0.041 0.000 0.966 681 S HN 0.303 nan 8.310 nan 0.000 0.449 682 M N 1.176 120.793 119.600 0.030 0.000 2.065 682 M HA -0.185 4.292 4.480 -0.004 0.000 0.259 682 M C 2.363 178.656 176.300 -0.011 0.000 1.069 682 M CA 2.208 57.520 55.300 0.021 0.000 1.110 682 M CB -0.800 31.820 32.600 0.034 0.000 1.328 682 M HN 0.459 nan 8.290 nan 0.000 0.405 683 K N 1.063 121.441 120.400 -0.037 0.000 2.103 683 K HA -0.203 4.114 4.320 -0.004 0.000 0.207 683 K C 1.892 178.464 176.600 -0.047 0.000 1.048 683 K CA 1.644 57.899 56.287 -0.054 0.000 0.930 683 K CB -0.347 32.110 32.500 -0.072 0.000 0.716 683 K HN 0.231 nan 8.250 nan 0.000 0.444 684 K N 0.679 121.057 120.400 -0.037 0.000 2.000 684 K HA -0.227 4.091 4.320 -0.004 0.000 0.218 684 K C 2.258 178.814 176.600 -0.074 0.000 1.053 684 K CA 2.010 58.266 56.287 -0.053 0.000 0.946 684 K CB -0.448 32.028 32.500 -0.040 0.000 0.723 684 K HN 0.340 nan 8.250 nan 0.000 0.446 685 A N 1.110 123.905 122.820 -0.041 0.000 1.892 685 A HA -0.267 4.051 4.320 -0.004 0.000 0.218 685 A C 2.161 179.764 177.584 0.031 0.000 1.188 685 A CA 2.397 54.417 52.037 -0.029 0.000 0.631 685 A CB -0.668 18.389 19.000 0.094 0.000 0.822 685 A HN 0.397 nan 8.150 nan 0.000 0.447 686 M N -0.824 118.814 119.600 0.063 0.000 2.082 686 M HA -0.175 4.303 4.480 -0.004 0.000 0.258 686 M C 2.083 178.376 176.300 -0.012 0.000 1.069 686 M CA 1.727 57.073 55.300 0.076 0.000 1.102 686 M CB -0.793 31.793 32.600 -0.024 0.000 1.336 686 M HN 0.232 nan 8.290 nan 0.000 0.404 687 V N 0.937 120.798 119.914 -0.088 0.000 2.490 687 V HA -0.239 3.879 4.120 -0.004 0.000 0.250 687 V C 2.027 178.000 176.094 -0.201 0.000 1.061 687 V CA 1.947 64.162 62.300 -0.143 0.000 1.064 687 V CB -0.859 30.889 31.823 -0.124 0.000 0.670 687 V HN 0.520 nan 8.190 nan 0.000 0.461 688 E N -1.111 118.927 120.200 -0.269 0.000 2.338 688 E HA -0.203 4.144 4.350 -0.004 0.000 0.197 688 E C 1.973 178.199 176.600 -0.623 0.000 1.007 688 E CA 1.247 57.387 56.400 -0.434 0.000 0.849 688 E CB -0.205 29.212 29.700 -0.471 0.000 0.774 688 E HN 0.719 nan 8.360 nan 0.000 0.506 689 Y N 0.630 120.840 120.300 -0.150 0.000 2.153 689 Y HA -0.016 4.532 4.550 -0.003 0.000 0.289 689 Y C 1.132 176.947 175.900 -0.141 0.000 1.119 689 Y CA 0.972 58.999 58.100 -0.121 0.000 1.116 689 Y CB 0.414 38.814 38.460 -0.099 0.000 1.004 689 Y HN -0.098 nan 8.280 nan 0.000 0.501 690 E N -1.271 118.836 120.200 -0.156 0.000 2.537 690 E HA 0.050 4.397 4.350 -0.004 0.000 0.145 690 E C -1.241 175.062 176.600 -0.495 0.000 0.976 690 E CA -0.137 56.059 56.400 -0.340 0.000 1.302 690 E CB -0.636 28.815 29.700 -0.414 0.000 0.857 690 E HN -0.028 nan 8.360 nan 0.000 0.377 691 I N 1.390 121.727 120.570 -0.388 0.000 2.634 691 I HA 0.072 4.240 4.170 -0.004 0.000 0.284 691 I C 0.736 176.704 176.117 -0.248 0.000 1.124 691 I CA 0.389 61.450 61.300 -0.397 0.000 1.417 691 I CB 0.419 38.264 38.000 -0.258 0.000 1.396 691 I HN 0.143 nan 8.210 nan 0.000 0.571 692 D N 5.961 126.247 120.400 -0.190 0.000 2.494 692 D HA 0.131 4.769 4.640 -0.004 0.000 0.217 692 D C 1.014 177.262 176.300 -0.087 0.000 1.153 692 D CA -0.364 53.570 54.000 -0.111 0.000 0.954 692 D CB 0.744 41.509 40.800 -0.059 0.000 1.034 692 D HN 0.509 nan 8.370 nan 0.000 0.518 693 L N 2.140 123.308 121.223 -0.092 0.000 2.313 693 L HA 0.065 4.402 4.340 -0.004 0.000 0.214 693 L C 1.378 178.211 176.870 -0.063 0.000 1.119 693 L CA 1.025 55.815 54.840 -0.083 0.000 0.809 693 L CB -0.060 41.942 42.059 -0.094 0.000 0.933 693 L HN 0.140 nan 8.230 nan 0.000 0.449 694 Q N 0.140 119.909 119.800 -0.052 0.000 2.282 694 Q HA 0.056 4.394 4.340 -0.004 0.000 0.205 694 Q C 0.938 176.921 176.000 -0.029 0.000 0.915 694 Q CA 0.047 55.827 55.803 -0.038 0.000 0.949 694 Q CB 0.272 28.991 28.738 -0.031 0.000 1.035 694 Q HN 0.620 nan 8.270 nan 0.000 0.484 695 K N 0.942 121.323 120.400 -0.032 0.000 2.139 695 K HA 0.117 4.435 4.320 -0.004 0.000 0.217 695 K C 0.878 177.460 176.600 -0.030 0.000 1.025 695 K CA 0.355 56.628 56.287 -0.023 0.000 0.947 695 K CB 0.189 32.683 32.500 -0.011 0.000 0.897 695 K HN 0.121 nan 8.250 nan 0.000 0.457 696 M N 3.091 122.666 119.600 -0.041 0.000 2.111 696 M HA 0.335 4.813 4.480 -0.004 0.000 0.351 696 M C -2.576 173.679 176.300 -0.075 0.000 1.214 696 M CA -1.774 53.495 55.300 -0.052 0.000 1.120 696 M CB 1.232 33.803 32.600 -0.048 0.000 1.443 696 M HN -0.132 nan 8.290 nan 0.000 0.429 697 P HA 0.091 nan 4.420 nan 0.000 0.282 697 P C 0.022 177.227 177.300 -0.159 0.000 1.259 697 P CA -0.671 62.366 63.100 -0.104 0.000 0.826 697 P CB 1.270 32.925 31.700 -0.076 0.000 1.064 698 L N 0.742 121.813 121.223 -0.252 0.000 2.675 698 L HA 0.207 4.544 4.340 -0.004 0.000 0.239 698 L C 1.348 177.823 176.870 -0.659 0.000 1.151 698 L CA 1.094 55.691 54.840 -0.406 0.000 0.905 698 L CB -1.928 39.895 42.059 -0.393 0.000 1.057 698 L HN 0.473 nan 8.230 nan 0.000 0.435 699 G N 0.236 108.842 108.800 -0.323 0.000 2.453 699 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.215 699 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.215 699 G C 1.582 176.516 174.900 0.057 0.000 1.147 699 G CA 0.423 45.539 45.100 0.028 0.000 0.802 699 G HN 0.469 nan 8.290 nan 0.000 0.535 700 K N 0.068 120.459 120.400 -0.014 0.000 2.076 700 K HA 0.152 4.470 4.320 -0.004 0.000 0.204 700 K C 0.947 177.544 176.600 -0.004 0.000 1.051 700 K CA -0.255 56.032 56.287 -0.001 0.000 0.949 700 K CB -0.323 32.167 32.500 -0.015 0.000 0.726 700 K HN 0.183 nan 8.250 nan 0.000 0.443 701 L N 3.913 125.117 121.223 -0.032 0.000 3.153 701 L HA -0.145 4.192 4.340 -0.004 0.000 0.307 701 L C -0.203 176.671 176.870 0.007 0.000 0.932 701 L CA -0.020 54.805 54.840 -0.026 0.000 1.069 701 L CB -0.580 41.457 42.059 -0.037 0.000 1.621 701 L HN 0.313 nan 8.230 nan 0.000 0.419 702 S N 2.903 118.603 115.700 0.001 0.000 2.541 702 S HA 0.311 4.779 4.470 -0.004 0.000 0.283 702 S C 0.994 175.608 174.600 0.023 0.000 1.196 702 S CA -1.063 57.148 58.200 0.019 0.000 1.062 702 S CB 1.961 65.170 63.200 0.015 0.000 1.009 702 S HN 0.559 nan 8.310 nan 0.000 0.502 703 K N 2.922 123.345 120.400 0.038 0.000 2.097 703 K HA -0.128 4.189 4.320 -0.004 0.000 0.205 703 K C 1.368 177.999 176.600 0.052 0.000 1.050 703 K CA 0.837 57.153 56.287 0.048 0.000 0.938 703 K CB -0.713 31.819 32.500 0.052 0.000 0.718 703 K HN 0.524 nan 8.250 nan 0.000 0.442 704 R N 1.845 122.369 120.500 0.040 0.000 2.273 704 R HA -0.232 4.106 4.340 -0.004 0.000 0.229 704 R C 2.562 178.879 176.300 0.030 0.000 1.104 704 R CA 2.497 58.617 56.100 0.034 0.000 0.870 704 R CB -1.447 28.868 30.300 0.025 0.000 0.894 704 R HN 0.641 nan 8.270 nan 0.000 0.421 705 Q N 0.897 120.703 119.800 0.011 0.000 2.096 705 Q HA -0.170 4.168 4.340 -0.004 0.000 0.204 705 Q C 2.109 178.098 176.000 -0.019 0.000 0.982 705 Q CA 2.122 57.919 55.803 -0.009 0.000 0.850 705 Q CB -0.274 28.446 28.738 -0.030 0.000 0.901 705 Q HN 0.550 nan 8.270 nan 0.000 0.422 706 I N 1.375 121.938 120.570 -0.011 0.000 2.118 706 I HA -0.357 3.810 4.170 -0.004 0.000 0.241 706 I C 2.607 178.777 176.117 0.089 0.000 1.070 706 I CA 2.151 63.441 61.300 -0.016 0.000 1.327 706 I CB -0.439 37.568 38.000 0.012 0.000 1.034 706 I HN 0.308 nan 8.210 nan 0.000 0.405 707 Q N 1.380 121.276 119.800 0.161 0.000 2.187 707 Q HA 0.037 4.374 4.340 -0.004 0.000 0.199 707 Q C 2.180 178.286 176.000 0.176 0.000 0.957 707 Q CA 1.289 57.243 55.803 0.251 0.000 0.857 707 Q CB -0.746 28.113 28.738 0.203 0.000 0.929 707 Q HN 0.441 nan 8.270 nan 0.000 0.453 708 A N 1.451 124.328 122.820 0.095 0.000 1.948 708 A HA -0.053 4.264 4.320 -0.004 0.000 0.220 708 A C 2.307 179.938 177.584 0.077 0.000 1.177 708 A CA 1.777 53.857 52.037 0.072 0.000 0.636 708 A CB -0.940 18.083 19.000 0.037 0.000 0.815 708 A HN 0.507 nan 8.150 nan 0.000 0.449 709 A N -2.634 120.212 122.820 0.044 0.000 2.208 709 A HA 0.222 4.540 4.320 -0.004 0.000 0.209 709 A C 1.793 179.469 177.584 0.154 0.000 1.161 709 A CA 0.587 52.660 52.037 0.059 0.000 0.782 709 A CB -0.550 18.381 19.000 -0.114 0.000 0.816 709 A HN 0.512 nan 8.150 nan 0.000 0.477 710 Y N 0.958 121.313 120.300 0.093 0.000 2.242 710 Y HA -0.159 4.390 4.550 -0.002 0.000 0.291 710 Y C 2.845 178.788 175.900 0.073 0.000 1.137 710 Y CA 1.509 59.668 58.100 0.097 0.000 1.181 710 Y CB -0.216 38.293 38.460 0.082 0.000 0.989 710 Y HN 0.365 nan 8.280 nan 0.000 0.527 711 S N 0.218 116.063 115.700 0.242 0.000 2.356 711 S HA -0.195 4.272 4.470 -0.004 0.000 0.223 711 S C 2.093 176.753 174.600 0.100 0.000 1.032 711 S CA 1.655 59.936 58.200 0.135 0.000 1.005 711 S CB -0.680 62.578 63.200 0.097 0.000 0.867 711 S HN 0.410 nan 8.310 nan 0.000 0.449 712 I N 1.904 122.541 120.570 0.111 0.000 2.208 712 I HA -0.220 3.948 4.170 -0.004 0.000 0.245 712 I C 2.140 178.266 176.117 0.016 0.000 1.097 712 I CA 1.153 62.501 61.300 0.081 0.000 1.363 712 I CB -0.739 37.340 38.000 0.132 0.000 1.051 712 I HN 0.208 nan 8.210 nan 0.000 0.413 713 L N 0.223 121.464 121.223 0.030 0.000 2.081 713 L HA -0.249 4.088 4.340 -0.004 0.000 0.212 713 L C 2.692 179.538 176.870 -0.040 0.000 1.080 713 L CA 1.449 56.242 54.840 -0.078 0.000 0.754 713 L CB -0.710 41.334 42.059 -0.026 0.000 0.893 713 L HN 0.224 nan 8.230 nan 0.000 0.433 714 S N -0.387 115.330 115.700 0.028 0.000 2.357 714 S HA -0.155 4.313 4.470 -0.004 0.000 0.221 714 S C 1.793 176.387 174.600 -0.010 0.000 1.031 714 S CA 1.415 59.623 58.200 0.013 0.000 0.982 714 S CB -0.287 62.936 63.200 0.039 0.000 0.853 714 S HN 0.582 nan 8.310 nan 0.000 0.458 715 E N 1.148 121.346 120.200 -0.004 0.000 2.085 715 E HA -0.130 4.217 4.350 -0.004 0.000 0.194 715 E C 1.886 178.463 176.600 -0.038 0.000 0.994 715 E CA 1.250 57.641 56.400 -0.015 0.000 0.801 715 E CB -0.734 28.963 29.700 -0.005 0.000 0.743 715 E HN 0.300 nan 8.360 nan 0.000 0.453 716 V N 1.011 120.887 119.914 -0.063 0.000 2.982 716 V HA -0.243 3.875 4.120 -0.004 0.000 0.265 716 V C 2.070 178.112 176.094 -0.087 0.000 1.122 716 V CA 2.091 64.337 62.300 -0.092 0.000 1.143 716 V CB -0.352 31.382 31.823 -0.149 0.000 0.726 716 V HN 0.318 nan 8.190 nan 0.000 0.507 717 Q N -2.067 117.689 119.800 -0.073 0.000 2.281 717 Q HA 0.032 4.370 4.340 -0.004 0.000 0.215 717 Q C 2.068 178.039 176.000 -0.049 0.000 0.867 717 Q CA -0.109 55.652 55.803 -0.069 0.000 0.940 717 Q CB 0.239 28.925 28.738 -0.087 0.000 1.111 717 Q HN 0.543 nan 8.270 nan 0.000 0.513 718 Q N 0.517 120.296 119.800 -0.035 0.000 1.990 718 Q HA -0.168 4.170 4.340 -0.004 0.000 0.200 718 Q C 1.812 177.794 176.000 -0.030 0.000 0.980 718 Q CA 1.638 57.425 55.803 -0.026 0.000 0.832 718 Q CB -0.259 28.470 28.738 -0.016 0.000 0.897 718 Q HN 0.438 nan 8.270 nan 0.000 0.427 719 A N 0.313 123.113 122.820 -0.033 0.000 1.893 719 A HA -0.278 4.040 4.320 -0.004 0.000 0.222 719 A C 2.254 179.814 177.584 -0.040 0.000 1.309 719 A CA 3.168 55.184 52.037 -0.036 0.000 0.681 719 A CB -1.279 17.695 19.000 -0.043 0.000 0.842 719 A HN 0.325 nan 8.150 nan 0.000 0.468 720 V N -1.046 118.837 119.914 -0.052 0.000 2.591 720 V HA -0.108 4.009 4.120 -0.004 0.000 0.249 720 V C 2.348 178.415 176.094 -0.045 0.000 1.053 720 V CA 1.991 64.260 62.300 -0.052 0.000 1.068 720 V CB -0.719 31.065 31.823 -0.064 0.000 0.689 720 V HN 0.505 nan 8.190 nan 0.000 0.462 721 S N -0.615 115.058 115.700 -0.046 0.000 2.522 721 S HA -0.056 4.412 4.470 -0.004 0.000 0.227 721 S C 1.468 176.053 174.600 -0.025 0.000 0.986 721 S CA 0.507 58.685 58.200 -0.036 0.000 0.929 721 S CB -0.144 63.032 63.200 -0.039 0.000 0.769 721 S HN 0.546 nan 8.310 nan 0.000 0.529 722 Q N 0.359 120.145 119.800 -0.023 0.000 2.375 722 Q HA 0.408 4.746 4.340 -0.004 0.000 0.316 722 Q C 1.215 177.204 176.000 -0.017 0.000 0.927 722 Q CA 0.224 56.016 55.803 -0.017 0.000 1.029 722 Q CB -0.281 28.449 28.738 -0.014 0.000 1.202 722 Q HN 0.396 nan 8.270 nan 0.000 0.431 723 G N 0.261 109.049 108.800 -0.020 0.000 5.260 723 G HA2 -0.431 3.527 3.960 -0.004 0.000 0.276 723 G HA3 -0.431 3.527 3.960 -0.004 0.000 0.276 723 G C 0.288 175.175 174.900 -0.022 0.000 1.357 723 G CA 0.304 45.392 45.100 -0.020 0.000 1.008 723 G HN 1.113 nan 8.290 nan 0.000 0.777 724 S N -1.722 113.967 115.700 -0.019 0.000 3.349 724 S HA 0.018 4.486 4.470 -0.004 0.000 0.854 724 S C 0.365 174.954 174.600 -0.019 0.000 1.140 724 S CA 1.197 59.385 58.200 -0.020 0.000 1.044 724 S CB -1.105 62.080 63.200 -0.025 0.000 0.716 724 S HN 2.428 nan 8.310 nan 0.000 0.271 725 S N 2.471 118.161 115.700 -0.017 0.000 3.364 725 S HA -0.036 4.432 4.470 -0.004 0.000 0.398 725 S C 1.169 175.757 174.600 -0.020 0.000 1.011 725 S CA 1.013 59.203 58.200 -0.016 0.000 1.756 725 S CB -0.927 62.264 63.200 -0.015 0.000 1.100 725 S HN 0.666 nan 8.310 nan 0.000 0.613 726 D N 3.688 124.077 120.400 -0.020 0.000 2.154 726 D HA -0.231 4.406 4.640 -0.004 0.000 0.190 726 D C 2.045 178.332 176.300 -0.022 0.000 1.003 726 D CA 2.033 56.020 54.000 -0.022 0.000 0.849 726 D CB -0.769 40.019 40.800 -0.020 0.000 0.942 726 D HN 0.669 nan 8.370 nan 0.000 0.446 727 S N -0.245 115.444 115.700 -0.018 0.000 2.419 727 S HA -0.302 4.166 4.470 -0.004 0.000 0.235 727 S C 1.939 176.529 174.600 -0.017 0.000 1.019 727 S CA 1.362 59.553 58.200 -0.016 0.000 0.982 727 S CB -0.484 62.709 63.200 -0.012 0.000 0.789 727 S HN 0.381 nan 8.310 nan 0.000 0.490 728 Q N 0.947 120.736 119.800 -0.019 0.000 2.062 728 Q HA 0.071 4.408 4.340 -0.004 0.000 0.196 728 Q C 2.049 178.031 176.000 -0.030 0.000 0.967 728 Q CA 0.767 56.558 55.803 -0.020 0.000 0.832 728 Q CB -0.279 28.448 28.738 -0.018 0.000 0.899 728 Q HN 0.530 nan 8.270 nan 0.000 0.442 729 I N 1.261 121.809 120.570 -0.037 0.000 2.178 729 I HA -0.400 3.768 4.170 -0.004 0.000 0.243 729 I C 2.192 178.277 176.117 -0.053 0.000 1.019 729 I CA 1.798 63.067 61.300 -0.052 0.000 1.294 729 I CB -0.534 37.436 38.000 -0.051 0.000 0.996 729 I HN 0.385 nan 8.210 nan 0.000 0.415 730 L N -2.033 119.168 121.223 -0.036 0.000 2.240 730 L HA -0.025 4.313 4.340 -0.004 0.000 0.211 730 L C 1.661 178.522 176.870 -0.015 0.000 1.106 730 L CA 1.567 56.391 54.840 -0.027 0.000 0.793 730 L CB -0.927 41.121 42.059 -0.018 0.000 0.927 730 L HN 0.048 nan 8.230 nan 0.000 0.446 731 D N 0.760 121.151 120.400 -0.015 0.000 2.144 731 D HA -0.130 4.507 4.640 -0.004 0.000 0.199 731 D C 2.277 178.572 176.300 -0.009 0.000 0.984 731 D CA 1.476 55.473 54.000 -0.005 0.000 0.834 731 D CB -0.179 40.618 40.800 -0.004 0.000 0.955 731 D HN 0.340 nan 8.370 nan 0.000 0.465 732 L N 0.369 121.575 121.223 -0.028 0.000 1.994 732 L HA -0.192 4.145 4.340 -0.004 0.000 0.208 732 L C 2.444 179.267 176.870 -0.079 0.000 1.071 732 L CA 0.980 55.793 54.840 -0.045 0.000 0.745 732 L CB -0.541 41.479 42.059 -0.065 0.000 0.892 732 L HN 0.018 nan 8.230 nan 0.000 0.431 733 S N 0.465 116.097 115.700 -0.113 0.000 2.368 733 S HA -0.208 4.259 4.470 -0.004 0.000 0.226 733 S C 1.685 176.246 174.600 -0.065 0.000 1.044 733 S CA 1.887 59.990 58.200 -0.162 0.000 1.062 733 S CB -0.540 62.604 63.200 -0.093 0.000 0.931 733 S HN 0.484 nan 8.310 nan 0.000 0.440 734 N N 0.812 119.542 118.700 0.050 0.000 2.331 734 N HA 0.015 4.752 4.740 -0.004 0.000 0.180 734 N C 1.680 177.245 175.510 0.091 0.000 1.019 734 N CA 0.519 53.649 53.050 0.134 0.000 0.881 734 N CB -0.365 38.193 38.487 0.118 0.000 0.972 734 N HN 0.321 nan 8.380 nan 0.000 0.435 735 R N 0.493 121.020 120.500 0.045 0.000 2.133 735 R HA -0.184 4.153 4.340 -0.004 0.000 0.245 735 R C 1.985 178.315 176.300 0.050 0.000 1.137 735 R CA 1.514 57.639 56.100 0.041 0.000 0.947 735 R CB -0.601 29.716 30.300 0.028 0.000 0.865 735 R HN 0.152 nan 8.270 nan 0.000 0.437 736 F N -0.233 119.600 119.950 -0.195 0.000 2.065 736 F HA -0.302 4.223 4.527 -0.004 0.000 0.298 736 F C 1.678 177.335 175.800 -0.240 0.000 1.112 736 F CA 1.766 59.584 58.000 -0.304 0.000 1.212 736 F CB -0.450 38.206 39.000 -0.574 0.000 0.975 736 F HN 0.086 nan 8.300 nan 0.000 0.476 737 Y N 0.163 120.541 120.300 0.131 0.000 2.200 737 Y HA -0.147 4.401 4.550 -0.003 0.000 0.290 737 Y C 2.708 178.606 175.900 -0.004 0.000 1.137 737 Y CA 1.445 59.558 58.100 0.021 0.000 1.163 737 Y CB -1.637 36.861 38.460 0.062 0.000 0.988 737 Y HN -0.014 nan 8.280 nan 0.000 0.518 738 T N 0.458 115.104 114.554 0.153 0.000 2.685 738 T HA -0.223 4.124 4.350 -0.004 0.000 0.268 738 T C 1.896 176.606 174.700 0.017 0.000 1.034 738 T CA 1.682 63.824 62.100 0.071 0.000 1.149 738 T CB -0.549 68.349 68.868 0.050 0.000 0.860 738 T HN 0.101 nan 8.240 nan 0.000 0.449 739 L N -0.044 121.151 121.223 -0.046 0.000 2.209 739 L HA 0.254 4.591 4.340 -0.004 0.000 0.207 739 L C 0.222 177.005 176.870 -0.144 0.000 1.094 739 L CA 1.085 55.863 54.840 -0.103 0.000 0.790 739 L CB 0.099 42.080 42.059 -0.130 0.000 0.932 739 L HN 0.197 nan 8.230 nan 0.000 0.447 740 I N 0.774 121.228 120.570 -0.194 0.000 2.495 740 I HA 0.316 4.483 4.170 -0.004 0.000 0.277 740 I C -2.376 173.856 176.117 0.191 0.000 1.045 740 I CA -2.513 58.736 61.300 -0.085 0.000 1.135 740 I CB 0.476 38.372 38.000 -0.174 0.000 1.241 740 I HN -0.095 nan 8.210 nan 0.000 0.469 741 P HA -0.020 nan 4.420 nan 0.000 0.255 741 P C -0.681 176.744 177.300 0.207 0.000 1.173 741 P CA 0.768 63.966 63.100 0.163 0.000 0.780 741 P CB -0.059 31.667 31.700 0.043 0.000 0.758 742 H N 1.321 120.421 119.070 0.051 0.000 2.488 742 H HA 0.168 4.721 4.556 -0.004 0.000 0.322 742 H C 0.315 175.562 175.328 -0.135 0.000 1.078 742 H CA -0.448 55.559 56.048 -0.067 0.000 1.260 742 H CB 0.422 30.147 29.762 -0.062 0.000 1.425 742 H HN 0.277 nan 8.280 nan 0.000 0.471 743 D N 3.669 123.964 120.400 -0.174 0.000 2.541 743 D HA -0.068 4.569 4.640 -0.004 0.000 0.231 743 D C 0.494 176.617 176.300 -0.295 0.000 1.163 743 D CA 0.162 54.062 54.000 -0.167 0.000 1.077 743 D CB -0.298 40.406 40.800 -0.161 0.000 1.110 743 D HN 0.456 nan 8.370 nan 0.000 0.499 744 F N 0.791 120.734 119.950 -0.010 0.000 2.234 744 F HA 0.060 4.584 4.527 -0.004 0.000 0.299 744 F C 2.239 178.021 175.800 -0.030 0.000 1.087 744 F CA 1.190 59.176 58.000 -0.024 0.000 1.340 744 F CB 0.600 39.553 39.000 -0.078 0.000 1.031 744 F HN 0.459 nan 8.300 nan 0.000 0.500 745 G N -1.505 107.329 108.800 0.055 0.000 4.247 745 G HA2 0.260 4.218 3.960 -0.004 0.000 0.231 745 G HA3 0.260 4.218 3.960 -0.004 0.000 0.231 745 G C -0.571 174.343 174.900 0.024 0.000 1.079 745 G CA -0.254 44.862 45.100 0.027 0.000 0.850 745 G HN -0.003 nan 8.290 nan 0.000 0.435 746 M N 1.128 120.748 119.600 0.034 0.000 2.106 746 M HA 0.571 5.048 4.480 -0.004 0.000 0.288 746 M C -0.169 176.179 176.300 0.081 0.000 0.941 746 M CA -0.485 54.857 55.300 0.069 0.000 0.934 746 M CB 2.366 34.990 32.600 0.039 0.000 1.551 746 M HN 0.001 nan 8.290 nan 0.000 0.437 747 K N 0.747 121.242 120.400 0.160 0.000 2.096 747 K HA 0.630 4.948 4.320 -0.004 0.000 0.263 747 K C -0.446 176.179 176.600 0.042 0.000 1.013 747 K CA -0.875 55.477 56.287 0.109 0.000 1.218 747 K CB 1.048 33.622 32.500 0.123 0.000 1.961 747 K HN 0.316 nan 8.250 nan 0.000 0.851 748 K N 2.497 122.892 120.400 -0.009 0.000 2.263 748 K HA 0.363 4.681 4.320 -0.004 0.000 0.272 748 K C -2.478 173.966 176.600 -0.259 0.000 1.033 748 K CA -1.908 54.309 56.287 -0.116 0.000 0.884 748 K CB 1.248 33.700 32.500 -0.081 0.000 1.107 748 K HN 0.356 nan 8.250 nan 0.000 0.460 749 P HA 0.247 nan 4.420 nan 0.000 0.275 749 P C -2.577 174.452 177.300 -0.452 0.000 1.228 749 P CA -1.451 61.050 63.100 -0.998 0.000 0.786 749 P CB -0.050 30.767 31.700 -1.472 0.000 0.927 750 P HA 0.131 nan 4.420 nan 0.000 0.280 750 P C -0.835 176.468 177.300 0.005 0.000 1.300 750 P CA -0.025 63.031 63.100 -0.073 0.000 0.785 750 P CB 0.169 31.875 31.700 0.010 0.000 0.874 751 L N 4.635 125.840 121.223 -0.029 0.000 2.281 751 L HA 0.194 4.532 4.340 -0.004 0.000 0.285 751 L C 0.962 177.791 176.870 -0.068 0.000 1.074 751 L CA -0.188 54.642 54.840 -0.016 0.000 0.817 751 L CB 0.217 42.260 42.059 -0.025 0.000 1.168 751 L HN 0.373 nan 8.230 nan 0.000 0.434 752 L N 5.015 126.163 121.223 -0.126 0.000 2.803 752 L HA 0.080 4.418 4.340 -0.004 0.000 0.241 752 L C 1.376 178.160 176.870 -0.143 0.000 1.404 752 L CA 0.030 54.759 54.840 -0.185 0.000 1.211 752 L CB -0.839 41.013 42.059 -0.344 0.000 1.585 752 L HN 0.622 nan 8.230 nan 0.000 0.430 753 N N -0.597 118.043 118.700 -0.100 0.000 2.314 753 N HA -0.002 4.736 4.740 -0.004 0.000 0.200 753 N C 0.114 175.579 175.510 -0.076 0.000 1.135 753 N CA -0.049 52.953 53.050 -0.080 0.000 0.835 753 N CB 0.127 38.579 38.487 -0.060 0.000 0.989 753 N HN 0.310 nan 8.380 nan 0.000 0.478 754 N N 0.326 118.973 118.700 -0.089 0.000 2.352 754 N HA 0.410 5.148 4.740 -0.004 0.000 0.291 754 N C 0.370 175.830 175.510 -0.084 0.000 1.040 754 N CA -0.490 52.516 53.050 -0.073 0.000 0.864 754 N CB 1.947 40.398 38.487 -0.059 0.000 1.440 754 N HN -0.009 nan 8.380 nan 0.000 0.483 755 A N 2.918 125.693 122.820 -0.075 0.000 1.978 755 A HA -0.180 4.138 4.320 -0.004 0.000 0.220 755 A C 1.492 179.031 177.584 -0.075 0.000 1.170 755 A CA 1.886 53.872 52.037 -0.084 0.000 0.636 755 A CB -0.637 18.317 19.000 -0.077 0.000 0.810 755 A HN 0.831 nan 8.150 nan 0.000 0.448 756 D N -0.436 119.933 120.400 -0.053 0.000 2.095 756 D HA -0.095 4.542 4.640 -0.004 0.000 0.192 756 D C 2.068 178.345 176.300 -0.039 0.000 0.990 756 D CA 1.936 55.913 54.000 -0.038 0.000 0.836 756 D CB -0.085 40.702 40.800 -0.021 0.000 0.979 756 D HN 0.357 nan 8.370 nan 0.000 0.447 757 S N -0.675 115.001 115.700 -0.041 0.000 2.555 757 S HA -0.042 4.426 4.470 -0.004 0.000 0.230 757 S C 1.850 176.400 174.600 -0.084 0.000 0.978 757 S CA -0.147 58.034 58.200 -0.032 0.000 0.934 757 S CB 0.143 63.340 63.200 -0.005 0.000 0.766 757 S HN 0.074 nan 8.310 nan 0.000 0.533 758 V N 2.945 122.787 119.914 -0.120 0.000 2.307 758 V HA -0.181 3.937 4.120 -0.004 0.000 0.245 758 V C 2.775 178.782 176.094 -0.146 0.000 1.045 758 V CA 1.870 64.066 62.300 -0.173 0.000 1.024 758 V CB -0.372 31.343 31.823 -0.180 0.000 0.651 758 V HN 0.634 nan 8.190 nan 0.000 0.449 759 Q N 0.089 119.817 119.800 -0.120 0.000 2.230 759 Q HA -0.072 4.266 4.340 -0.004 0.000 0.202 759 Q C 2.154 178.115 176.000 -0.064 0.000 0.963 759 Q CA 1.627 57.353 55.803 -0.128 0.000 0.866 759 Q CB -0.711 27.934 28.738 -0.155 0.000 0.931 759 Q HN 0.535 nan 8.270 nan 0.000 0.452 760 A N 2.521 125.332 122.820 -0.015 0.000 1.929 760 A HA -0.264 4.053 4.320 -0.004 0.000 0.221 760 A C 2.112 179.748 177.584 0.087 0.000 1.211 760 A CA 2.308 54.378 52.037 0.054 0.000 0.657 760 A CB -0.375 18.669 19.000 0.072 0.000 0.827 760 A HN 0.287 nan 8.150 nan 0.000 0.462 761 K N -0.830 119.599 120.400 0.049 0.000 2.167 761 K HA 0.084 4.401 4.320 -0.004 0.000 0.203 761 K C 1.820 178.429 176.600 0.015 0.000 1.052 761 K CA 0.981 57.324 56.287 0.093 0.000 0.956 761 K CB -1.235 31.336 32.500 0.119 0.000 0.735 761 K HN 0.322 nan 8.250 nan 0.000 0.451 762 V N 2.167 122.048 119.914 -0.056 0.000 2.759 762 V HA -0.193 3.924 4.120 -0.004 0.000 0.256 762 V C 2.359 178.427 176.094 -0.044 0.000 1.080 762 V CA 1.578 63.842 62.300 -0.061 0.000 1.101 762 V CB -0.205 31.542 31.823 -0.127 0.000 0.698 762 V HN 0.388 nan 8.190 nan 0.000 0.477 763 E N -0.376 119.794 120.200 -0.050 0.000 2.047 763 E HA -0.268 4.080 4.350 -0.004 0.000 0.191 763 E C 2.279 178.787 176.600 -0.153 0.000 0.987 763 E CA 1.763 58.160 56.400 -0.005 0.000 0.799 763 E CB -0.237 29.509 29.700 0.077 0.000 0.752 763 E HN 0.606 nan 8.360 nan 0.000 0.449 764 M N 0.729 120.148 119.600 -0.303 0.000 2.089 764 M HA -0.244 4.234 4.480 -0.004 0.000 0.257 764 M C 2.125 178.118 176.300 -0.511 0.000 1.071 764 M CA 1.617 56.449 55.300 -0.779 0.000 1.096 764 M CB -0.171 32.180 32.600 -0.416 0.000 1.330 764 M HN 0.237 nan 8.290 nan 0.000 0.403 765 L N -0.013 121.025 121.223 -0.309 0.000 2.191 765 L HA -0.243 4.095 4.340 -0.004 0.000 0.212 765 L C 1.879 178.667 176.870 -0.137 0.000 1.103 765 L CA 1.093 55.725 54.840 -0.346 0.000 0.769 765 L CB -0.876 40.706 42.059 -0.793 0.000 0.908 765 L HN 0.352 nan 8.230 nan 0.000 0.438 766 D N -0.173 120.230 120.400 0.004 0.000 2.117 766 D HA -0.158 4.480 4.640 -0.004 0.000 0.197 766 D C 1.958 178.290 176.300 0.053 0.000 0.987 766 D CA 0.989 55.077 54.000 0.148 0.000 0.829 766 D CB -0.157 40.758 40.800 0.191 0.000 0.961 766 D HN 0.332 nan 8.370 nan 0.000 0.460 767 N N 0.456 119.127 118.700 -0.049 0.000 2.080 767 N HA -0.058 4.680 4.740 -0.004 0.000 0.189 767 N C 2.193 177.663 175.510 -0.066 0.000 1.036 767 N CA 0.528 53.543 53.050 -0.058 0.000 0.846 767 N CB -0.160 38.260 38.487 -0.111 0.000 1.015 767 N HN 0.209 nan 8.380 nan 0.000 0.423 768 L N 1.470 122.610 121.223 -0.138 0.000 2.081 768 L HA -0.185 4.153 4.340 -0.004 0.000 0.212 768 L C 2.486 179.344 176.870 -0.020 0.000 1.080 768 L CA 0.906 55.696 54.840 -0.084 0.000 0.754 768 L CB -0.735 41.251 42.059 -0.122 0.000 0.893 768 L HN 0.167 nan 8.230 nan 0.000 0.433 769 L N -0.110 121.121 121.223 0.014 0.000 1.956 769 L HA -0.300 4.037 4.340 -0.004 0.000 0.216 769 L C 2.334 179.227 176.870 0.037 0.000 1.073 769 L CA 1.674 56.549 54.840 0.059 0.000 0.762 769 L CB -0.633 41.498 42.059 0.120 0.000 0.889 769 L HN 0.291 nan 8.230 nan 0.000 0.433 770 D N -0.312 120.104 120.400 0.026 0.000 2.218 770 D HA -0.128 4.509 4.640 -0.004 0.000 0.204 770 D C 2.143 178.450 176.300 0.012 0.000 0.976 770 D CA 0.935 54.940 54.000 0.008 0.000 0.853 770 D CB -0.037 40.757 40.800 -0.011 0.000 0.939 770 D HN 0.317 nan 8.370 nan 0.000 0.481 771 I N 0.520 121.103 120.570 0.022 0.000 2.439 771 I HA -0.165 4.003 4.170 -0.004 0.000 0.251 771 I C 2.335 178.493 176.117 0.068 0.000 1.139 771 I CA 0.795 62.117 61.300 0.037 0.000 1.438 771 I CB 0.093 38.107 38.000 0.024 0.000 1.085 771 I HN -0.075 nan 8.210 nan 0.000 0.427 772 E N 0.802 121.036 120.200 0.057 0.000 2.152 772 E HA -0.130 4.218 4.350 -0.004 0.000 0.192 772 E C 2.200 178.855 176.600 0.092 0.000 0.983 772 E CA 1.176 57.631 56.400 0.091 0.000 0.818 772 E CB 0.130 29.869 29.700 0.066 0.000 0.758 772 E HN 0.318 nan 8.360 nan 0.000 0.467 773 V N 1.549 121.496 119.914 0.054 0.000 2.343 773 V HA -0.226 3.892 4.120 -0.004 0.000 0.247 773 V C 2.670 178.781 176.094 0.028 0.000 1.051 773 V CA 1.682 64.003 62.300 0.035 0.000 1.036 773 V CB -1.203 30.626 31.823 0.010 0.000 0.654 773 V HN 0.296 nan 8.190 nan 0.000 0.451 774 A N -0.360 122.468 122.820 0.012 0.000 1.841 774 A HA -0.299 4.019 4.320 -0.004 0.000 0.216 774 A C 2.194 179.838 177.584 0.100 0.000 1.199 774 A CA 2.335 54.365 52.037 -0.011 0.000 0.621 774 A CB -1.062 17.916 19.000 -0.038 0.000 0.835 774 A HN 0.540 nan 8.150 nan 0.000 0.445 775 Y N 1.056 121.371 120.300 0.023 0.000 2.114 775 Y HA -0.239 4.308 4.550 -0.004 0.000 0.282 775 Y C 2.997 178.932 175.900 0.058 0.000 1.165 775 Y CA 1.875 60.005 58.100 0.048 0.000 1.148 775 Y CB -0.521 37.958 38.460 0.031 0.000 0.972 775 Y HN 0.306 nan 8.280 nan 0.000 0.504 776 S N 0.020 115.768 115.700 0.080 0.000 2.399 776 S HA -0.182 4.286 4.470 -0.004 0.000 0.231 776 S C 2.127 176.709 174.600 -0.030 0.000 1.022 776 S CA 1.178 59.374 58.200 -0.007 0.000 0.983 776 S CB -0.520 62.706 63.200 0.044 0.000 0.803 776 S HN 0.415 nan 8.310 nan 0.000 0.480 777 L N 1.490 122.729 121.223 0.027 0.000 2.012 777 L HA -0.063 4.274 4.340 -0.004 0.000 0.210 777 L C 1.583 178.498 176.870 0.074 0.000 1.073 777 L CA 1.123 56.011 54.840 0.081 0.000 0.748 777 L CB -0.504 41.660 42.059 0.175 0.000 0.891 777 L HN 0.428 nan 8.230 nan 0.000 0.431 778 L N -0.791 120.471 121.223 0.064 0.000 2.821 778 L HA 0.128 4.466 4.340 -0.004 0.000 0.239 778 L C 0.534 177.299 176.870 -0.174 0.000 1.391 778 L CA 0.170 54.999 54.840 -0.018 0.000 1.231 778 L CB -0.351 41.779 42.059 0.118 0.000 1.598 778 L HN 0.358 nan 8.230 nan 0.000 0.428 779 R N -0.433 119.980 120.500 -0.145 0.000 2.539 779 R HA 0.269 4.606 4.340 -0.004 0.000 0.342 779 R C 1.132 177.395 176.300 -0.063 0.000 0.941 779 R CA 0.511 56.539 56.100 -0.120 0.000 1.146 779 R CB -0.126 30.087 30.300 -0.144 0.000 1.541 779 R HN 0.428 nan 8.270 nan 0.000 0.525 780 G N 1.266 110.040 108.800 -0.042 0.000 2.798 780 G HA2 -0.107 3.851 3.960 -0.004 0.000 0.202 780 G HA3 -0.107 3.851 3.960 -0.004 0.000 0.202 780 G C 1.225 176.108 174.900 -0.029 0.000 1.432 780 G CA 0.915 46.000 45.100 -0.026 0.000 0.861 780 G HN 0.320 nan 8.290 nan 0.000 0.598 781 G N -0.824 107.958 108.800 -0.030 0.000 2.453 781 G HA2 0.116 4.073 3.960 -0.004 0.000 0.215 781 G HA3 0.116 4.073 3.960 -0.004 0.000 0.215 781 G C 1.091 175.971 174.900 -0.033 0.000 1.147 781 G CA 0.987 46.070 45.100 -0.028 0.000 0.802 781 G HN 0.527 nan 8.290 nan 0.000 0.535 782 S N 1.755 117.427 115.700 -0.046 0.000 2.681 782 S HA 0.278 4.745 4.470 -0.004 0.000 0.313 782 S C -0.522 174.059 174.600 -0.033 0.000 1.137 782 S CA -0.564 57.610 58.200 -0.043 0.000 1.045 782 S CB 0.026 63.191 63.200 -0.057 0.000 1.208 782 S HN 0.240 nan 8.310 nan 0.000 0.523 783 D N 3.507 123.892 120.400 -0.024 0.000 3.058 783 D HA 0.282 4.920 4.640 -0.004 0.000 0.272 783 D C -0.552 175.738 176.300 -0.016 0.000 1.350 783 D CA -0.152 53.837 54.000 -0.019 0.000 0.863 783 D CB 0.194 40.986 40.800 -0.014 0.000 1.064 783 D HN 0.451 nan 8.370 nan 0.000 0.488 784 D N -0.357 120.031 120.400 -0.020 0.000 2.857 784 D HA 0.305 4.943 4.640 -0.004 0.000 0.227 784 D C 0.351 176.640 176.300 -0.019 0.000 1.192 784 D CA -0.357 53.633 54.000 -0.017 0.000 0.857 784 D CB 2.475 43.266 40.800 -0.015 0.000 1.645 784 D HN -0.141 nan 8.370 nan 0.000 0.482 785 S N 0.655 116.346 115.700 -0.015 0.000 4.120 785 S HA -0.253 4.214 4.470 -0.004 0.000 0.625 785 S C 1.361 175.955 174.600 -0.010 0.000 1.925 785 S CA 1.251 59.444 58.200 -0.011 0.000 4.213 785 S CB -1.251 61.943 63.200 -0.009 0.000 0.206 785 S HN 0.672 nan 8.310 nan 0.000 0.523 786 S N 2.297 117.993 115.700 -0.008 0.000 2.607 786 S HA 0.258 4.725 4.470 -0.004 0.000 0.224 786 S C 0.280 174.877 174.600 -0.005 0.000 0.969 786 S CA 1.010 59.207 58.200 -0.006 0.000 0.927 786 S CB -0.145 63.053 63.200 -0.004 0.000 0.772 786 S HN 0.599 nan 8.310 nan 0.000 0.533 787 K N 1.241 121.637 120.400 -0.007 0.000 2.400 787 K HA 0.375 4.693 4.320 -0.004 0.000 0.246 787 K C -1.400 175.191 176.600 -0.015 0.000 0.995 787 K CA -0.677 55.605 56.287 -0.008 0.000 0.840 787 K CB 1.588 34.087 32.500 -0.003 0.000 1.293 787 K HN 0.255 nan 8.250 nan 0.000 0.445 788 D N 0.311 120.700 120.400 -0.018 0.000 2.569 788 D HA 0.358 4.996 4.640 -0.004 0.000 0.266 788 D C -2.068 174.210 176.300 -0.038 0.000 1.164 788 D CA -1.432 52.553 54.000 -0.025 0.000 1.071 788 D CB 1.209 41.996 40.800 -0.022 0.000 1.183 788 D HN 0.122 nan 8.370 nan 0.000 0.613 789 P HA -0.010 nan 4.420 nan 0.000 0.218 789 P C 1.230 178.473 177.300 -0.096 0.000 1.152 789 P CA 0.620 63.680 63.100 -0.067 0.000 0.826 789 P CB 0.091 31.759 31.700 -0.053 0.000 0.790 790 I N 0.214 120.743 120.570 -0.067 0.000 2.142 790 I HA -0.205 3.963 4.170 -0.004 0.000 0.240 790 I C 1.759 177.849 176.117 -0.045 0.000 1.078 790 I CA 1.666 62.926 61.300 -0.066 0.000 1.343 790 I CB -1.729 36.245 38.000 -0.043 0.000 1.046 790 I HN 0.005 nan 8.210 nan 0.000 0.405 791 D N 1.101 121.479 120.400 -0.036 0.000 2.157 791 D HA -0.172 4.466 4.640 -0.004 0.000 0.191 791 D C 2.368 178.682 176.300 0.022 0.000 1.004 791 D CA 1.402 55.403 54.000 0.003 0.000 0.854 791 D CB -0.243 40.550 40.800 -0.012 0.000 0.936 791 D HN 0.176 nan 8.370 nan 0.000 0.446 792 V N 1.193 121.083 119.914 -0.039 0.000 2.307 792 V HA -0.214 3.903 4.120 -0.004 0.000 0.245 792 V C 1.990 178.017 176.094 -0.112 0.000 1.045 792 V CA 1.552 63.818 62.300 -0.056 0.000 1.024 792 V CB -0.576 31.205 31.823 -0.070 0.000 0.651 792 V HN 0.099 nan 8.190 nan 0.000 0.449 793 N N 0.020 118.561 118.700 -0.265 0.000 2.061 793 N HA -0.252 4.486 4.740 -0.004 0.000 0.193 793 N C 1.730 177.124 175.510 -0.193 0.000 1.030 793 N CA 1.998 54.715 53.050 -0.554 0.000 0.856 793 N CB -0.748 37.026 38.487 -1.188 0.000 1.023 793 N HN 0.648 nan 8.380 nan 0.000 0.424 794 Y N 1.118 121.327 120.300 -0.152 0.000 2.256 794 Y HA -0.187 4.361 4.550 -0.003 0.000 0.288 794 Y C 2.192 178.097 175.900 0.010 0.000 1.155 794 Y CA 1.506 59.597 58.100 -0.015 0.000 1.203 794 Y CB -0.021 38.428 38.460 -0.018 0.000 0.980 794 Y HN 0.038 nan 8.280 nan 0.000 0.530 795 E N 0.507 120.730 120.200 0.038 0.000 2.112 795 E HA -0.129 4.219 4.350 -0.004 0.000 0.190 795 E C 1.933 178.492 176.600 -0.069 0.000 0.979 795 E CA 1.293 57.667 56.400 -0.043 0.000 0.814 795 E CB -0.205 29.520 29.700 0.041 0.000 0.762 795 E HN 0.595 nan 8.360 nan 0.000 0.460 796 K N 0.608 120.995 120.400 -0.023 0.000 2.515 796 K HA -0.070 4.248 4.320 -0.004 0.000 0.196 796 K C 1.337 177.968 176.600 0.051 0.000 1.038 796 K CA 0.713 57.011 56.287 0.018 0.000 0.967 796 K CB -0.164 32.360 32.500 0.041 0.000 0.780 796 K HN 0.179 nan 8.250 nan 0.000 0.483 797 L N 1.145 122.378 121.223 0.017 0.000 2.551 797 L HA -0.010 4.328 4.340 -0.004 0.000 0.228 797 L C 0.145 176.973 176.870 -0.069 0.000 1.153 797 L CA 0.174 55.010 54.840 -0.007 0.000 0.851 797 L CB -0.504 41.537 42.059 -0.030 0.000 0.959 797 L HN 0.175 nan 8.230 nan 0.000 0.451 798 K N 1.789 122.134 120.400 -0.091 0.000 3.772 798 K HA -0.183 4.135 4.320 -0.004 0.000 0.274 798 K C -0.217 176.326 176.600 -0.096 0.000 0.815 798 K CA 0.762 56.995 56.287 -0.090 0.000 0.642 798 K CB -2.003 30.470 32.500 -0.044 0.000 1.709 798 K HN 0.324 nan 8.250 nan 0.000 0.438 799 T N 0.058 114.511 114.554 -0.168 0.000 2.923 799 T HA 0.237 4.585 4.350 -0.004 0.000 0.311 799 T C -1.006 173.575 174.700 -0.197 0.000 1.183 799 T CA -1.018 61.001 62.100 -0.135 0.000 1.020 799 T CB 2.665 71.474 68.868 -0.098 0.000 1.165 799 T HN 0.290 nan 8.240 nan 0.000 0.482 800 D N 2.182 122.556 120.400 -0.043 0.000 2.391 800 D HA 0.297 4.935 4.640 -0.004 0.000 0.245 800 D C -0.583 175.814 176.300 0.161 0.000 1.069 800 D CA -0.629 53.424 54.000 0.088 0.000 0.831 800 D CB 1.054 41.917 40.800 0.106 0.000 1.204 800 D HN 0.386 nan 8.370 nan 0.000 0.503 801 I N 3.030 123.777 120.570 0.296 0.000 2.779 801 I HA 0.197 4.364 4.170 -0.004 0.000 0.294 801 I C 0.485 176.790 176.117 0.313 0.000 1.241 801 I CA -0.620 60.853 61.300 0.288 0.000 1.069 801 I CB 0.079 38.263 38.000 0.307 0.000 1.772 801 I HN 0.221 nan 8.210 nan 0.000 0.582 802 K N 2.227 122.776 120.400 0.248 0.000 2.412 802 K HA 0.258 4.576 4.320 -0.004 0.000 0.281 802 K C -0.132 176.600 176.600 0.221 0.000 1.027 802 K CA -0.229 56.181 56.287 0.204 0.000 0.989 802 K CB 1.120 33.706 32.500 0.145 0.000 0.935 802 K HN 0.201 nan 8.250 nan 0.000 0.475 803 V N 5.735 125.748 119.914 0.166 0.000 2.409 803 V HA -0.023 4.095 4.120 -0.004 0.000 0.270 803 V C 0.092 176.197 176.094 0.018 0.000 1.019 803 V CA -0.391 61.953 62.300 0.072 0.000 1.066 803 V CB 0.535 32.376 31.823 0.030 0.000 1.021 803 V HN 0.488 nan 8.190 nan 0.000 0.476 804 V N 4.668 124.578 119.914 -0.007 0.000 2.599 804 V HA -0.002 4.116 4.120 -0.004 0.000 0.300 804 V C 1.113 177.176 176.094 -0.052 0.000 1.034 804 V CA 0.080 62.373 62.300 -0.011 0.000 1.115 804 V CB 0.776 32.590 31.823 -0.015 0.000 0.934 804 V HN 0.865 nan 8.190 nan 0.000 0.485 805 D N 5.214 125.599 120.400 -0.024 0.000 2.934 805 D HA 0.125 4.762 4.640 -0.004 0.000 0.237 805 D C 1.249 177.526 176.300 -0.039 0.000 1.158 805 D CA -0.063 53.919 54.000 -0.030 0.000 0.971 805 D CB -0.218 40.576 40.800 -0.010 0.000 1.123 805 D HN 0.680 nan 8.370 nan 0.000 0.467 806 R N 0.400 120.864 120.500 -0.059 0.000 3.374 806 R HA -0.322 4.015 4.340 -0.004 0.000 0.294 806 R C 1.232 177.507 176.300 -0.041 0.000 0.751 806 R CA 2.120 58.186 56.100 -0.057 0.000 1.019 806 R CB -1.592 28.675 30.300 -0.055 0.000 0.685 806 R HN 0.209 nan 8.270 nan 0.000 0.480 807 D N 1.327 121.708 120.400 -0.031 0.000 2.312 807 D HA 0.037 4.674 4.640 -0.004 0.000 0.211 807 D C -0.031 176.256 176.300 -0.021 0.000 0.964 807 D CA 1.216 55.201 54.000 -0.025 0.000 0.877 807 D CB -0.067 40.721 40.800 -0.020 0.000 0.924 807 D HN 0.546 nan 8.370 nan 0.000 0.515 808 S N 0.580 116.267 115.700 -0.021 0.000 2.626 808 S HA -0.087 4.381 4.470 -0.004 0.000 0.303 808 S C 1.181 175.768 174.600 -0.021 0.000 1.256 808 S CA -0.412 57.778 58.200 -0.017 0.000 1.069 808 S CB 1.093 64.284 63.200 -0.014 0.000 0.807 808 S HN 0.019 nan 8.310 nan 0.000 0.500 809 E N 1.730 121.920 120.200 -0.015 0.000 2.301 809 E HA -0.313 4.034 4.350 -0.004 0.000 0.224 809 E C 1.728 178.314 176.600 -0.024 0.000 1.092 809 E CA 2.367 58.757 56.400 -0.016 0.000 0.913 809 E CB -0.201 29.494 29.700 -0.010 0.000 0.776 809 E HN 0.941 nan 8.360 nan 0.000 0.465 810 E N -0.970 119.216 120.200 -0.024 0.000 2.112 810 E HA -0.101 4.247 4.350 -0.004 0.000 0.190 810 E C 2.008 178.551 176.600 -0.095 0.000 0.979 810 E CA 0.793 57.168 56.400 -0.042 0.000 0.814 810 E CB -0.095 29.599 29.700 -0.009 0.000 0.762 810 E HN 0.293 nan 8.360 nan 0.000 0.460 811 A N 2.123 124.892 122.820 -0.085 0.000 1.933 811 A HA -0.222 4.096 4.320 -0.004 0.000 0.218 811 A C 1.969 179.513 177.584 -0.068 0.000 1.175 811 A CA 1.715 53.691 52.037 -0.102 0.000 0.628 811 A CB -0.537 18.411 19.000 -0.085 0.000 0.814 811 A HN 0.437 nan 8.150 nan 0.000 0.444 812 E N 0.416 120.589 120.200 -0.044 0.000 2.077 812 E HA -0.198 4.149 4.350 -0.004 0.000 0.193 812 E C 1.879 178.473 176.600 -0.011 0.000 0.989 812 E CA 1.328 57.714 56.400 -0.023 0.000 0.800 812 E CB -0.690 29.000 29.700 -0.016 0.000 0.746 812 E HN 0.533 nan 8.360 nan 0.000 0.452 813 I N 2.417 122.973 120.570 -0.023 0.000 2.145 813 I HA -0.295 3.872 4.170 -0.004 0.000 0.244 813 I C 2.740 178.876 176.117 0.032 0.000 1.075 813 I CA 1.127 62.420 61.300 -0.012 0.000 1.332 813 I CB -1.189 36.789 38.000 -0.036 0.000 1.033 813 I HN 0.103 nan 8.210 nan 0.000 0.410 814 I N 0.841 121.404 120.570 -0.011 0.000 2.113 814 I HA -0.356 3.812 4.170 -0.004 0.000 0.242 814 I C 2.749 178.979 176.117 0.188 0.000 1.064 814 I CA 1.886 63.222 61.300 0.060 0.000 1.320 814 I CB -1.021 36.936 38.000 -0.072 0.000 1.028 814 I HN 0.346 nan 8.210 nan 0.000 0.406 815 R N 0.724 121.278 120.500 0.090 0.000 2.090 815 R HA -0.138 4.199 4.340 -0.004 0.000 0.228 815 R C 2.318 178.677 176.300 0.097 0.000 1.110 815 R CA 0.972 57.119 56.100 0.077 0.000 0.973 815 R CB -0.359 29.951 30.300 0.018 0.000 0.869 815 R HN 0.330 nan 8.270 nan 0.000 0.440 816 K N 0.181 120.638 120.400 0.095 0.000 2.074 816 K HA -0.242 4.076 4.320 -0.004 0.000 0.209 816 K C 2.017 178.749 176.600 0.219 0.000 1.048 816 K CA 1.531 57.885 56.287 0.112 0.000 0.926 816 K CB -0.240 32.299 32.500 0.066 0.000 0.713 816 K HN 0.078 nan 8.250 nan 0.000 0.444 817 Y N 1.236 121.608 120.300 0.119 0.000 2.030 817 Y HA -0.275 4.272 4.550 -0.005 0.000 0.274 817 Y C 2.163 178.243 175.900 0.301 0.000 1.153 817 Y CA 1.327 59.573 58.100 0.244 0.000 1.115 817 Y CB -0.855 37.769 38.460 0.273 0.000 0.969 817 Y HN -0.141 nan 8.280 nan 0.000 0.488 818 V N 0.760 120.875 119.914 0.335 0.000 2.317 818 V HA -0.375 3.742 4.120 -0.004 0.000 0.251 818 V C 2.358 178.440 176.094 -0.020 0.000 1.065 818 V CA 2.470 64.752 62.300 -0.030 0.000 1.049 818 V CB -0.898 30.886 31.823 -0.066 0.000 0.651 818 V HN 0.272 nan 8.190 nan 0.000 0.450 819 K N 1.443 121.880 120.400 0.060 0.000 1.965 819 K HA -0.197 4.121 4.320 -0.004 0.000 0.214 819 K C 1.765 178.396 176.600 0.051 0.000 1.046 819 K CA 2.501 58.812 56.287 0.040 0.000 0.944 819 K CB -0.773 31.751 32.500 0.039 0.000 0.726 819 K HN 0.554 nan 8.250 nan 0.000 0.441 820 N N -0.863 117.894 118.700 0.095 0.000 2.348 820 N HA -0.125 4.613 4.740 -0.004 0.000 0.185 820 N C 0.824 176.379 175.510 0.074 0.000 1.019 820 N CA 1.549 54.651 53.050 0.087 0.000 0.880 820 N CB -0.074 38.482 38.487 0.114 0.000 0.965 820 N HN 0.590 nan 8.380 nan 0.000 0.437 821 T N -3.240 111.364 114.554 0.084 0.000 3.069 821 T HA 0.012 4.360 4.350 -0.004 0.000 0.252 821 T C 0.350 174.934 174.700 -0.194 0.000 1.053 821 T CA -0.337 61.761 62.100 -0.004 0.000 0.964 821 T CB -0.113 68.830 68.868 0.125 0.000 1.005 821 T HN 0.111 nan 8.240 nan 0.000 0.532 822 H N 2.672 121.604 119.070 -0.231 0.000 3.138 822 H HA 0.512 5.066 4.556 -0.004 0.000 0.275 822 H C 0.292 175.408 175.328 -0.354 0.000 0.997 822 H CA -0.351 55.503 56.048 -0.323 0.000 1.460 822 H CB 0.145 29.737 29.762 -0.283 0.000 1.524 822 H HN 0.507 nan 8.280 nan 0.000 0.532 823 A N 4.195 126.828 122.820 -0.312 0.000 2.454 823 A HA 0.074 4.391 4.320 -0.004 0.000 0.260 823 A C 1.836 179.300 177.584 -0.201 0.000 1.106 823 A CA 0.251 52.039 52.037 -0.414 0.000 0.780 823 A CB -0.257 18.181 19.000 -0.938 0.000 1.044 823 A HN 0.962 nan 8.150 nan 0.000 0.498 824 T N 0.697 115.192 114.554 -0.099 0.000 3.727 824 T HA -0.386 3.962 4.350 -0.004 0.000 0.226 824 T C 1.173 175.896 174.700 0.038 0.000 0.974 824 T CA 3.678 65.775 62.100 -0.004 0.000 1.279 824 T CB -1.190 67.718 68.868 0.067 0.000 0.705 824 T HN 1.630 nan 8.240 nan 0.000 0.572 825 T N -1.733 112.849 114.554 0.046 0.000 3.321 825 T HA 0.141 4.489 4.350 -0.004 0.000 0.251 825 T C 1.312 176.083 174.700 0.117 0.000 0.999 825 T CA 0.250 62.420 62.100 0.117 0.000 1.186 825 T CB -0.303 68.705 68.868 0.234 0.000 1.163 825 T HN 0.698 nan 8.240 nan 0.000 0.399 826 H N 1.827 120.910 119.070 0.021 0.000 2.933 826 H HA 0.343 4.897 4.556 -0.004 0.000 0.306 826 H C -0.193 175.024 175.328 -0.184 0.000 1.142 826 H CA -0.510 55.498 56.048 -0.068 0.000 1.193 826 H CB -1.290 28.435 29.762 -0.061 0.000 1.330 826 H HN 0.241 nan 8.280 nan 0.000 0.585 827 N N 1.738 120.355 118.700 -0.138 0.000 3.210 827 N HA 0.258 4.996 4.740 -0.004 0.000 0.314 827 N C -0.442 174.950 175.510 -0.197 0.000 1.291 827 N CA 0.260 53.145 53.050 -0.276 0.000 1.202 827 N CB 0.020 38.353 38.487 -0.256 0.000 1.475 827 N HN 0.632 nan 8.380 nan 0.000 0.554 828 A N 1.378 124.081 122.820 -0.196 0.000 2.475 828 A HA 0.188 4.506 4.320 -0.004 0.000 0.300 828 A C -0.382 177.231 177.584 0.048 0.000 1.089 828 A CA -0.998 51.000 52.037 -0.065 0.000 0.948 828 A CB -0.515 18.502 19.000 0.029 0.000 1.508 828 A HN 0.364 nan 8.150 nan 0.000 0.385 829 Y N 0.402 120.731 120.300 0.048 0.000 3.103 829 Y HA 0.230 4.777 4.550 -0.004 0.000 0.349 829 Y C 0.054 175.822 175.900 -0.221 0.000 1.277 829 Y CA 0.559 58.541 58.100 -0.197 0.000 1.493 829 Y CB 0.309 38.365 38.460 -0.674 0.000 1.290 829 Y HN 0.554 nan 8.280 nan 0.000 0.651 830 D N 1.041 121.363 120.400 -0.129 0.000 2.272 830 D HA 0.431 5.069 4.640 -0.004 0.000 0.247 830 D C -1.221 175.009 176.300 -0.118 0.000 0.990 830 D CA -0.541 53.298 54.000 -0.268 0.000 0.931 830 D CB 1.638 42.283 40.800 -0.258 0.000 1.195 830 D HN 0.501 nan 8.370 nan 0.000 0.477 831 L N 1.556 122.689 121.223 -0.150 0.000 2.375 831 L HA 0.491 4.829 4.340 -0.004 0.000 0.268 831 L C -0.497 176.287 176.870 -0.143 0.000 1.058 831 L CA -0.273 54.485 54.840 -0.136 0.000 0.803 831 L CB 1.244 43.264 42.059 -0.065 0.000 1.212 831 L HN 0.537 nan 8.230 nan 0.000 0.451 832 E N 0.480 120.576 120.200 -0.173 0.000 2.397 832 E HA 0.462 4.809 4.350 -0.004 0.000 0.293 832 E C -1.709 174.833 176.600 -0.097 0.000 0.930 832 E CA -0.767 55.565 56.400 -0.113 0.000 0.793 832 E CB 0.886 30.537 29.700 -0.081 0.000 1.259 832 E HN 0.108 nan 8.360 nan 0.000 0.406 833 V N 4.731 124.600 119.914 -0.074 0.000 2.488 833 V HA 0.200 4.318 4.120 -0.004 0.000 0.277 833 V C 0.833 176.894 176.094 -0.054 0.000 1.046 833 V CA -0.082 62.182 62.300 -0.060 0.000 0.986 833 V CB 0.506 32.302 31.823 -0.046 0.000 0.989 833 V HN 0.855 nan 8.190 nan 0.000 0.475 834 I N 1.378 121.919 120.570 -0.048 0.000 3.039 834 I HA 0.229 4.396 4.170 -0.004 0.000 0.270 834 I C -0.052 176.008 176.117 -0.095 0.000 1.150 834 I CA 0.750 62.022 61.300 -0.047 0.000 1.448 834 I CB 0.520 38.515 38.000 -0.008 0.000 1.197 834 I HN 0.573 nan 8.210 nan 0.000 0.450 835 D N 0.589 120.900 120.400 -0.150 0.000 2.990 835 D HA 0.446 5.083 4.640 -0.004 0.000 0.227 835 D C -0.878 175.144 176.300 -0.464 0.000 1.249 835 D CA -0.227 53.542 54.000 -0.385 0.000 0.891 835 D CB 2.909 43.313 40.800 -0.659 0.000 1.647 835 D HN -0.130 nan 8.370 nan 0.000 0.530 836 I N 2.599 122.894 120.570 -0.460 0.000 2.347 836 I HA 0.258 4.425 4.170 -0.004 0.000 0.283 836 I C -0.465 175.483 176.117 -0.281 0.000 1.058 836 I CA -0.473 60.649 61.300 -0.296 0.000 1.202 836 I CB 0.157 38.046 38.000 -0.185 0.000 1.386 836 I HN 0.104 nan 8.210 nan 0.000 0.475 837 F N 5.479 125.499 119.950 0.116 0.000 2.420 837 F HA 0.356 4.880 4.527 -0.004 0.000 0.352 837 F C 0.826 176.770 175.800 0.240 0.000 1.108 837 F CA -0.783 57.308 58.000 0.152 0.000 1.162 837 F CB 0.663 39.748 39.000 0.141 0.000 1.118 837 F HN 0.346 nan 8.300 nan 0.000 0.510 838 K N 3.923 124.562 120.400 0.399 0.000 2.118 838 K HA 0.771 5.089 4.320 -0.004 0.000 0.264 838 K C -0.911 175.826 176.600 0.228 0.000 1.000 838 K CA -0.591 55.903 56.287 0.346 0.000 0.929 838 K CB 1.310 33.968 32.500 0.264 0.000 1.021 838 K HN 0.715 nan 8.250 nan 0.000 0.463 839 I N -1.493 119.140 120.570 0.106 0.000 2.533 839 I HA 0.458 4.626 4.170 -0.004 0.000 0.290 839 I C -1.388 174.726 176.117 -0.006 0.000 1.056 839 I CA -0.991 60.347 61.300 0.064 0.000 1.057 839 I CB 2.242 40.289 38.000 0.078 0.000 1.240 839 I HN 0.650 nan 8.210 nan 0.000 0.423 840 E N 5.606 125.813 120.200 0.011 0.000 2.220 840 E HA 0.413 4.761 4.350 -0.004 0.000 0.256 840 E C -1.124 175.466 176.600 -0.017 0.000 0.881 840 E CA -0.786 55.606 56.400 -0.014 0.000 0.766 840 E CB 1.719 31.416 29.700 -0.004 0.000 1.187 840 E HN 0.547 nan 8.360 nan 0.000 0.419 841 R N 2.309 122.793 120.500 -0.027 0.000 2.490 841 R HA 0.163 4.501 4.340 -0.004 0.000 0.278 841 R C 0.075 176.361 176.300 -0.022 0.000 1.069 841 R CA -0.650 55.433 56.100 -0.028 0.000 1.080 841 R CB 0.406 30.690 30.300 -0.028 0.000 1.030 841 R HN 0.555 nan 8.270 nan 0.000 0.491 842 E N 0.913 121.100 120.200 -0.022 0.000 2.452 842 E HA 0.112 4.459 4.350 -0.004 0.000 0.261 842 E C 0.636 177.234 176.600 -0.004 0.000 0.987 842 E CA 0.182 56.575 56.400 -0.011 0.000 0.926 842 E CB 0.388 30.081 29.700 -0.011 0.000 0.934 842 E HN 0.787 nan 8.360 nan 0.000 0.452 843 G N 3.589 112.390 108.800 0.003 0.000 2.435 843 G HA2 -0.491 3.466 3.960 -0.004 0.000 0.245 843 G HA3 -0.491 3.466 3.960 -0.004 0.000 0.245 843 G C 0.898 175.810 174.900 0.021 0.000 1.073 843 G CA 0.673 45.779 45.100 0.011 0.000 0.638 843 G HN 0.809 nan 8.290 nan 0.000 0.521 844 E N 0.064 120.271 120.200 0.011 0.000 2.511 844 E HA 0.188 4.536 4.350 -0.004 0.000 0.196 844 E C 2.193 178.816 176.600 0.038 0.000 1.066 844 E CA 1.046 57.460 56.400 0.024 0.000 0.871 844 E CB -0.450 29.251 29.700 0.001 0.000 0.863 844 E HN 0.636 nan 8.360 nan 0.000 0.520 845 C N 0.411 119.726 119.300 0.025 0.000 2.432 845 C HA -0.170 4.288 4.460 -0.004 0.000 0.277 845 C C 2.705 177.763 174.990 0.113 0.000 1.249 845 C CA 1.578 60.630 59.018 0.058 0.000 1.725 845 C CB -0.636 27.122 27.740 0.030 0.000 2.028 845 C HN 0.590 nan 8.230 nan 0.000 0.477 846 Q N 1.276 121.117 119.800 0.069 0.000 1.975 846 Q HA -0.220 4.117 4.340 -0.004 0.000 0.205 846 Q C 2.430 178.472 176.000 0.069 0.000 0.990 846 Q CA 2.690 58.526 55.803 0.055 0.000 0.845 846 Q CB -0.591 28.166 28.738 0.031 0.000 0.913 846 Q HN 0.805 nan 8.270 nan 0.000 0.420 847 R N -1.257 119.290 120.500 0.079 0.000 2.211 847 R HA -0.232 4.106 4.340 -0.004 0.000 0.240 847 R C 1.900 178.298 176.300 0.163 0.000 1.144 847 R CA 1.766 57.924 56.100 0.098 0.000 0.992 847 R CB -0.791 29.562 30.300 0.088 0.000 0.869 847 R HN 0.441 nan 8.270 nan 0.000 0.462 848 Y N 1.091 121.424 120.300 0.055 0.000 2.448 848 Y HA 0.104 4.653 4.550 -0.003 0.000 0.289 848 Y C 1.910 177.864 175.900 0.090 0.000 1.114 848 Y CA 0.536 58.691 58.100 0.091 0.000 1.235 848 Y CB 0.169 38.643 38.460 0.024 0.000 1.045 848 Y HN -0.107 nan 8.280 nan 0.000 0.554 849 K N 0.563 120.983 120.400 0.034 0.000 2.117 849 K HA -0.244 4.074 4.320 -0.004 0.000 0.215 849 K C -0.576 175.899 176.600 -0.209 0.000 1.053 849 K CA 2.420 58.662 56.287 -0.075 0.000 0.935 849 K CB -1.678 30.810 32.500 -0.021 0.000 0.719 849 K HN 0.311 nan 8.250 nan 0.000 0.460 850 P HA -0.183 nan 4.420 nan 0.000 0.217 850 P C 1.235 178.167 177.300 -0.613 0.000 1.162 850 P CA 1.679 64.497 63.100 -0.469 0.000 0.901 850 P CB -0.152 31.188 31.700 -0.600 0.000 0.793 851 F N -1.279 118.371 119.950 -0.501 0.000 2.710 851 F HA 0.046 4.569 4.527 -0.007 0.000 0.298 851 F C 2.111 177.500 175.800 -0.686 0.000 1.137 851 F CA 0.529 58.160 58.000 -0.615 0.000 1.444 851 F CB -0.589 38.006 39.000 -0.675 0.000 1.111 851 F HN -0.251 nan 8.300 nan 0.000 0.580 852 K N 0.761 120.811 120.400 -0.583 0.000 2.066 852 K HA -0.225 4.093 4.320 -0.004 0.000 0.221 852 K C 1.081 177.621 176.600 -0.101 0.000 1.056 852 K CA 1.678 57.827 56.287 -0.231 0.000 0.950 852 K CB -0.688 31.744 32.500 -0.114 0.000 0.726 852 K HN 0.299 nan 8.250 nan 0.000 0.456 853 Q N 1.285 121.015 119.800 -0.117 0.000 2.626 853 Q HA 0.214 4.552 4.340 -0.004 0.000 0.239 853 Q C -0.410 175.547 176.000 -0.072 0.000 1.101 853 Q CA -0.177 55.586 55.803 -0.067 0.000 0.918 853 Q CB 0.449 29.161 28.738 -0.044 0.000 1.151 853 Q HN 0.095 nan 8.270 nan 0.000 0.531 854 L N 3.771 124.958 121.223 -0.059 0.000 2.334 854 L HA 0.433 4.771 4.340 -0.004 0.000 0.272 854 L C 0.523 177.393 176.870 -0.000 0.000 1.020 854 L CA -0.555 54.254 54.840 -0.052 0.000 0.812 854 L CB 1.543 43.568 42.059 -0.055 0.000 1.264 854 L HN 0.763 nan 8.230 nan 0.000 0.439 855 H N 3.098 122.137 119.070 -0.052 0.000 2.679 855 H HA 0.085 4.638 4.556 -0.005 0.000 0.369 855 H C -0.105 175.216 175.328 -0.012 0.000 1.178 855 H CA -0.288 55.748 56.048 -0.020 0.000 1.419 855 H CB 0.483 30.246 29.762 0.002 0.000 1.458 855 H HN 0.680 nan 8.280 nan 0.000 0.605 856 N N 1.779 120.498 118.700 0.032 0.000 2.422 856 N HA -0.215 4.522 4.740 -0.004 0.000 0.289 856 N C -1.327 174.122 175.510 -0.102 0.000 1.385 856 N CA 0.473 53.499 53.050 -0.040 0.000 0.639 856 N CB -0.416 38.053 38.487 -0.030 0.000 0.914 856 N HN 0.905 nan 8.380 nan 0.000 0.516 857 R N 2.103 122.556 120.500 -0.079 0.000 2.564 857 R HA 0.553 4.891 4.340 -0.004 0.000 0.284 857 R C -0.807 175.419 176.300 -0.125 0.000 1.031 857 R CA -0.612 55.429 56.100 -0.098 0.000 0.904 857 R CB 1.225 31.500 30.300 -0.042 0.000 1.199 857 R HN 0.456 nan 8.270 nan 0.000 0.443 858 R N 2.737 123.124 120.500 -0.187 0.000 2.771 858 R HA 0.406 4.743 4.340 -0.004 0.000 0.274 858 R C -1.440 174.725 176.300 -0.226 0.000 0.987 858 R CA -1.259 54.709 56.100 -0.219 0.000 0.908 858 R CB 1.685 31.798 30.300 -0.312 0.000 1.213 858 R HN 0.272 nan 8.270 nan 0.000 0.468 859 L N 3.727 124.839 121.223 -0.185 0.000 2.283 859 L HA 0.416 4.753 4.340 -0.004 0.000 0.287 859 L C -0.989 175.812 176.870 -0.114 0.000 1.073 859 L CA 0.302 55.051 54.840 -0.153 0.000 0.822 859 L CB 0.406 42.402 42.059 -0.106 0.000 1.186 859 L HN 0.403 nan 8.230 nan 0.000 0.436 860 L N 2.859 124.002 121.223 -0.133 0.000 2.309 860 L HA 0.535 4.872 4.340 -0.004 0.000 0.261 860 L C -1.009 175.921 176.870 0.102 0.000 1.021 860 L CA -0.854 53.978 54.840 -0.013 0.000 0.823 860 L CB 1.531 43.607 42.059 0.028 0.000 1.366 860 L HN 0.417 nan 8.230 nan 0.000 0.423 861 W N -0.529 120.938 121.300 0.278 0.000 2.316 861 W HA 0.393 5.050 4.660 -0.004 0.000 0.321 861 W C -0.137 176.579 176.519 0.328 0.000 1.203 861 W CA 0.063 57.549 57.345 0.235 0.000 1.214 861 W CB 0.436 29.935 29.460 0.065 0.000 1.169 861 W HN 0.339 nan 8.180 nan 0.000 0.561 862 H N 1.243 120.592 119.070 0.466 0.000 2.953 862 H HA 0.424 4.978 4.556 -0.004 0.000 0.290 862 H C 0.172 175.691 175.328 0.318 0.000 1.113 862 H CA -0.507 55.693 56.048 0.254 0.000 1.454 862 H CB 0.254 30.065 29.762 0.082 0.000 1.525 862 H HN 0.533 nan 8.280 nan 0.000 0.505 863 G N 2.455 111.235 108.800 -0.033 0.000 2.415 863 G HA2 0.427 4.385 3.960 -0.004 0.000 0.269 863 G HA3 0.427 4.385 3.960 -0.004 0.000 0.269 863 G C -0.745 174.075 174.900 -0.133 0.000 1.209 863 G CA -0.344 44.793 45.100 0.061 0.000 0.835 863 G HN 0.553 nan 8.290 nan 0.000 0.534 864 S N 0.617 116.442 115.700 0.209 0.000 2.588 864 S HA 0.556 5.024 4.470 -0.004 0.000 0.275 864 S C 0.280 175.103 174.600 0.372 0.000 1.130 864 S CA -0.836 57.484 58.200 0.200 0.000 0.855 864 S CB 1.301 64.510 63.200 0.015 0.000 1.116 864 S HN 0.705 nan 8.310 nan 0.000 0.472 865 R N 0.535 121.207 120.500 0.287 0.000 2.802 865 R HA 0.029 4.366 4.340 -0.004 0.000 0.264 865 R C 1.749 178.261 176.300 0.354 0.000 0.996 865 R CA 1.154 57.416 56.100 0.271 0.000 1.123 865 R CB 0.220 30.665 30.300 0.242 0.000 0.996 865 R HN 0.897 nan 8.270 nan 0.000 0.444 866 T N -2.443 112.238 114.554 0.212 0.000 2.746 866 T HA -0.208 4.140 4.350 -0.004 0.000 0.267 866 T C 1.881 176.741 174.700 0.267 0.000 1.039 866 T CA 1.692 63.911 62.100 0.198 0.000 1.142 866 T CB -0.686 68.216 68.868 0.058 0.000 0.866 866 T HN 0.812 nan 8.240 nan 0.000 0.444 867 T N 0.430 115.083 114.554 0.165 0.000 2.996 867 T HA -0.113 4.235 4.350 -0.004 0.000 0.271 867 T C 1.724 176.472 174.700 0.079 0.000 1.126 867 T CA 1.177 63.338 62.100 0.101 0.000 1.103 867 T CB -0.687 68.233 68.868 0.086 0.000 0.870 867 T HN 0.321 nan 8.240 nan 0.000 0.528 868 N N 0.469 119.243 118.700 0.125 0.000 2.376 868 N HA 0.132 4.869 4.740 -0.004 0.000 0.177 868 N C 1.054 176.518 175.510 -0.078 0.000 1.024 868 N CA 0.601 53.658 53.050 0.010 0.000 0.893 868 N CB -0.411 38.046 38.487 -0.049 0.000 0.980 868 N HN 0.472 nan 8.380 nan 0.000 0.439 869 F N 1.359 121.288 119.950 -0.035 0.000 2.456 869 F HA 0.184 4.709 4.527 -0.003 0.000 0.298 869 F C 2.259 177.982 175.800 -0.129 0.000 1.104 869 F CA 0.107 58.078 58.000 -0.048 0.000 1.435 869 F CB -0.638 38.348 39.000 -0.023 0.000 1.078 869 F HN -0.042 nan 8.300 nan 0.000 0.546 870 A N 0.399 123.167 122.820 -0.087 0.000 1.997 870 A HA -0.165 4.152 4.320 -0.004 0.000 0.221 870 A C 2.542 180.039 177.584 -0.145 0.000 1.172 870 A CA 2.077 53.931 52.037 -0.304 0.000 0.645 870 A CB -1.427 17.196 19.000 -0.628 0.000 0.813 870 A HN 0.419 nan 8.150 nan 0.000 0.454 871 G N -0.727 108.012 108.800 -0.102 0.000 2.510 871 G HA2 0.062 4.020 3.960 -0.004 0.000 0.212 871 G HA3 0.062 4.020 3.960 -0.004 0.000 0.212 871 G C 1.423 176.270 174.900 -0.087 0.000 1.151 871 G CA 0.640 45.695 45.100 -0.075 0.000 0.817 871 G HN 0.454 nan 8.290 nan 0.000 0.534 872 I N 0.610 121.093 120.570 -0.144 0.000 2.423 872 I HA -0.138 4.029 4.170 -0.004 0.000 0.254 872 I C 2.451 178.529 176.117 -0.065 0.000 1.151 872 I CA 0.731 61.933 61.300 -0.163 0.000 1.421 872 I CB -0.090 37.685 38.000 -0.375 0.000 1.079 872 I HN 0.144 nan 8.210 nan 0.000 0.431 873 L N -0.129 121.083 121.223 -0.019 0.000 2.102 873 L HA -0.081 4.257 4.340 -0.004 0.000 0.202 873 L C 2.714 179.575 176.870 -0.015 0.000 1.076 873 L CA 1.248 56.092 54.840 0.006 0.000 0.761 873 L CB -0.582 41.502 42.059 0.041 0.000 0.921 873 L HN 0.265 nan 8.230 nan 0.000 0.444 874 S N -0.525 115.166 115.700 -0.015 0.000 2.481 874 S HA -0.130 4.338 4.470 -0.004 0.000 0.231 874 S C 1.479 176.067 174.600 -0.019 0.000 0.996 874 S CA 0.710 58.903 58.200 -0.013 0.000 0.942 874 S CB -0.052 63.149 63.200 0.003 0.000 0.768 874 S HN 0.562 nan 8.310 nan 0.000 0.520 875 Q N 0.275 120.057 119.800 -0.030 0.000 2.140 875 Q HA 0.386 4.724 4.340 -0.004 0.000 0.227 875 Q C 0.954 176.928 176.000 -0.042 0.000 0.798 875 Q CA -0.007 55.777 55.803 -0.032 0.000 0.987 875 Q CB 0.910 29.630 28.738 -0.030 0.000 1.161 875 Q HN 0.574 nan 8.270 nan 0.000 0.480 876 G N 2.151 110.920 108.800 -0.051 0.000 2.877 876 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.279 876 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.279 876 G C -0.285 174.554 174.900 -0.101 0.000 1.431 876 G CA -0.654 44.406 45.100 -0.066 0.000 0.883 876 G HN 0.198 nan 8.290 nan 0.000 0.547 877 L N -0.218 120.929 121.223 -0.126 0.000 2.483 877 L HA 0.448 4.786 4.340 -0.004 0.000 0.275 877 L C 1.263 178.061 176.870 -0.120 0.000 1.220 877 L CA 0.235 54.968 54.840 -0.178 0.000 0.833 877 L CB 0.292 42.189 42.059 -0.270 0.000 1.102 877 L HN 0.661 nan 8.230 nan 0.000 0.490 878 R N 1.386 121.814 120.500 -0.120 0.000 2.854 878 R HA 0.537 4.875 4.340 -0.004 0.000 0.271 878 R C -0.701 175.542 176.300 -0.095 0.000 0.994 878 R CA -0.884 55.164 56.100 -0.086 0.000 0.945 878 R CB 2.219 32.480 30.300 -0.065 0.000 1.194 878 R HN 0.580 nan 8.270 nan 0.000 0.476 879 I N 0.315 120.837 120.570 -0.081 0.000 2.638 879 I HA 0.439 4.606 4.170 -0.004 0.000 0.286 879 I C 0.383 176.432 176.117 -0.113 0.000 1.088 879 I CA -0.223 61.018 61.300 -0.098 0.000 1.397 879 I CB 1.084 39.044 38.000 -0.066 0.000 1.414 879 I HN 0.711 nan 8.210 nan 0.000 0.566 880 A N 6.180 128.895 122.820 -0.176 0.000 2.613 880 A HA 0.196 4.513 4.320 -0.004 0.000 0.230 880 A C -1.966 175.502 177.584 -0.194 0.000 1.051 880 A CA -0.479 51.430 52.037 -0.213 0.000 0.754 880 A CB -1.289 17.485 19.000 -0.376 0.000 0.979 880 A HN 0.763 nan 8.150 nan 0.000 0.510 881 P HA -0.000 nan 4.420 nan 0.000 0.271 881 P C -2.151 175.034 177.300 -0.191 0.000 1.212 881 P CA -0.400 62.536 63.100 -0.272 0.000 0.788 881 P CB -0.058 31.318 31.700 -0.540 0.000 0.865 882 P HA 0.122 nan 4.420 nan 0.000 0.235 882 P C -0.281 176.990 177.300 -0.049 0.000 1.725 882 P CA 0.526 63.589 63.100 -0.062 0.000 0.894 882 P CB 0.038 31.719 31.700 -0.030 0.000 1.704 883 E N -1.472 118.676 120.200 -0.086 0.000 1.898 883 E HA 0.131 4.479 4.350 -0.004 0.000 0.203 883 E C 0.286 176.867 176.600 -0.032 0.000 1.004 883 E CA -0.246 56.134 56.400 -0.034 0.000 1.292 883 E CB -0.485 29.221 29.700 0.011 0.000 3.886 883 E HN 0.160 nan 8.360 nan 0.000 0.918 884 A N 2.997 125.673 122.820 -0.240 0.000 2.548 884 A HA 0.247 4.565 4.320 -0.004 0.000 0.247 884 A C -2.333 175.323 177.584 0.119 0.000 1.067 884 A CA -0.623 51.320 52.037 -0.157 0.000 0.757 884 A CB -0.476 18.322 19.000 -0.337 0.000 0.996 884 A HN -0.156 nan 8.150 nan 0.000 0.504 885 P HA 0.039 nan 4.420 nan 0.000 0.256 885 P C 1.128 178.562 177.300 0.223 0.000 1.173 885 P CA 0.045 63.226 63.100 0.134 0.000 0.768 885 P CB 0.353 32.085 31.700 0.053 0.000 0.758 886 V N 2.854 122.871 119.914 0.172 0.000 2.439 886 V HA -0.278 3.839 4.120 -0.004 0.000 0.253 886 V C 1.768 177.985 176.094 0.206 0.000 1.074 886 V CA 2.576 65.012 62.300 0.226 0.000 1.076 886 V CB -1.897 30.024 31.823 0.163 0.000 0.664 886 V HN 0.542 nan 8.190 nan 0.000 0.461 887 T N -0.184 114.370 114.554 -0.001 0.000 3.160 887 T HA 0.101 4.448 4.350 -0.004 0.000 0.257 887 T C 1.708 176.290 174.700 -0.197 0.000 1.147 887 T CA 0.841 62.770 62.100 -0.284 0.000 1.064 887 T CB -0.072 68.593 68.868 -0.338 0.000 0.949 887 T HN 0.593 nan 8.240 nan 0.000 0.526 888 G N -0.045 108.696 108.800 -0.097 0.000 2.813 888 G HA2 0.199 4.157 3.960 -0.004 0.000 0.209 888 G HA3 0.199 4.157 3.960 -0.004 0.000 0.209 888 G C -0.241 174.362 174.900 -0.495 0.000 1.150 888 G CA -0.159 44.730 45.100 -0.351 0.000 0.785 888 G HN 0.500 nan 8.290 nan 0.000 0.535 889 Y N -1.438 118.951 120.300 0.149 0.000 2.425 889 Y HA 0.392 4.940 4.550 -0.004 0.000 0.344 889 Y C 1.135 177.152 175.900 0.195 0.000 0.969 889 Y CA -1.023 57.166 58.100 0.148 0.000 1.052 889 Y CB 2.006 40.599 38.460 0.221 0.000 1.215 889 Y HN -0.073 nan 8.280 nan 0.000 0.451 890 M N 1.365 121.054 119.600 0.148 0.000 2.116 890 M HA -0.217 4.261 4.480 -0.004 0.000 0.255 890 M C -0.275 175.773 176.300 -0.420 0.000 1.075 890 M CA 2.296 57.493 55.300 -0.172 0.000 1.087 890 M CB -0.019 32.370 32.600 -0.353 0.000 1.340 890 M HN 0.698 nan 8.290 nan 0.000 0.402 891 F N 0.359 120.520 119.950 0.351 0.000 2.831 891 F HA 0.424 4.948 4.527 -0.005 0.000 0.355 891 F C 1.078 177.122 175.800 0.407 0.000 1.341 891 F CA 0.012 58.196 58.000 0.307 0.000 1.201 891 F CB -0.384 38.801 39.000 0.308 0.000 1.058 891 F HN 0.351 nan 8.300 nan 0.000 0.514 892 G N 1.559 110.696 108.800 0.561 0.000 2.582 892 G HA2 -0.334 3.623 3.960 -0.004 0.000 0.300 892 G HA3 -0.334 3.623 3.960 -0.004 0.000 0.300 892 G C 0.576 175.734 174.900 0.430 0.000 1.300 892 G CA -0.052 45.350 45.100 0.503 0.000 0.959 892 G HN 0.406 nan 8.290 nan 0.000 0.548 893 K N 1.528 122.134 120.400 0.343 0.000 3.101 893 K HA 0.408 4.725 4.320 -0.004 0.000 0.229 893 K C 1.049 177.710 176.600 0.102 0.000 1.232 893 K CA 0.338 56.698 56.287 0.122 0.000 1.210 893 K CB 0.579 33.104 32.500 0.041 0.000 1.284 893 K HN 0.682 nan 8.250 nan 0.000 0.448 894 G N 0.876 109.640 108.800 -0.060 0.000 2.714 894 G HA2 0.522 4.480 3.960 -0.004 0.000 0.197 894 G HA3 0.522 4.480 3.960 -0.004 0.000 0.197 894 G C -0.359 174.292 174.900 -0.415 0.000 1.449 894 G CA -0.658 44.141 45.100 -0.501 0.000 1.065 894 G HN 0.193 nan 8.290 nan 0.000 0.575 895 I N -0.547 119.714 120.570 -0.514 0.000 2.498 895 I HA 0.328 4.495 4.170 -0.004 0.000 0.290 895 I C -1.477 174.337 176.117 -0.505 0.000 1.032 895 I CA -0.560 60.534 61.300 -0.345 0.000 1.073 895 I CB 2.294 40.201 38.000 -0.156 0.000 1.251 895 I HN 0.275 nan 8.210 nan 0.000 0.426 896 Y N 5.417 125.426 120.300 -0.484 0.000 2.360 896 Y HA 0.598 5.146 4.550 -0.003 0.000 0.337 896 Y C -0.713 174.762 175.900 -0.707 0.000 1.039 896 Y CA -0.437 57.430 58.100 -0.388 0.000 1.109 896 Y CB 1.353 39.721 38.460 -0.154 0.000 1.201 896 Y HN 0.271 nan 8.280 nan 0.000 0.458 897 F N 1.558 121.714 119.950 0.343 0.000 2.561 897 F HA 0.727 5.251 4.527 -0.005 0.000 0.313 897 F C -0.109 175.961 175.800 0.449 0.000 1.126 897 F CA -1.012 57.208 58.000 0.366 0.000 0.918 897 F CB 1.594 40.749 39.000 0.260 0.000 1.199 897 F HN 0.508 nan 8.300 nan 0.000 0.444 898 A N 1.276 124.429 122.820 0.554 0.000 2.320 898 A HA 0.534 4.851 4.320 -0.004 0.000 0.334 898 A C 0.321 178.279 177.584 0.624 0.000 1.147 898 A CA -0.556 51.821 52.037 0.566 0.000 0.820 898 A CB 0.654 19.909 19.000 0.425 0.000 1.218 898 A HN 0.812 nan 8.150 nan 0.000 0.482 899 D N 0.857 121.642 120.400 0.642 0.000 2.234 899 D HA -0.007 4.630 4.640 -0.004 0.000 0.205 899 D C 0.481 177.091 176.300 0.517 0.000 0.962 899 D CA 0.673 55.017 54.000 0.574 0.000 0.855 899 D CB -0.261 40.844 40.800 0.509 0.000 0.951 899 D HN 0.307 nan 8.370 nan 0.000 0.500 900 M N 1.146 120.936 119.600 0.317 0.000 2.220 900 M HA 0.100 4.577 4.480 -0.004 0.000 0.343 900 M C 1.051 177.241 176.300 -0.183 0.000 1.470 900 M CA -0.287 55.033 55.300 0.033 0.000 1.161 900 M CB 1.436 33.923 32.600 -0.188 0.000 1.737 900 M HN -0.094 nan 8.290 nan 0.000 0.464 901 V N 3.295 122.884 119.914 -0.542 0.000 2.277 901 V HA -0.348 3.769 4.120 -0.004 0.000 0.253 901 V C 1.861 177.518 176.094 -0.729 0.000 1.067 901 V CA 2.924 64.485 62.300 -1.231 0.000 1.047 901 V CB -0.338 30.570 31.823 -1.525 0.000 0.649 901 V HN 1.097 nan 8.190 nan 0.000 0.447 902 S N -0.696 114.633 115.700 -0.618 0.000 2.383 902 S HA -0.255 4.212 4.470 -0.004 0.000 0.227 902 S C 1.942 176.577 174.600 0.059 0.000 1.026 902 S CA 1.461 59.432 58.200 -0.381 0.000 0.981 902 S CB -0.576 62.191 63.200 -0.722 0.000 0.818 902 S HN 0.579 nan 8.310 nan 0.000 0.472 903 K N 1.990 122.447 120.400 0.094 0.000 2.218 903 K HA -0.067 4.251 4.320 -0.004 0.000 0.205 903 K C 2.014 178.782 176.600 0.281 0.000 1.046 903 K CA 1.748 58.202 56.287 0.279 0.000 0.933 903 K CB -0.441 32.285 32.500 0.377 0.000 0.728 903 K HN 0.555 nan 8.250 nan 0.000 0.454 904 S N -0.701 115.120 115.700 0.201 0.000 2.441 904 S HA 0.129 4.597 4.470 -0.004 0.000 0.224 904 S C 2.058 176.781 174.600 0.206 0.000 1.043 904 S CA 0.358 58.745 58.200 0.311 0.000 0.948 904 S CB -0.009 63.325 63.200 0.222 0.000 0.810 904 S HN 0.375 nan 8.310 nan 0.000 0.504 905 A N 2.811 125.667 122.820 0.060 0.000 2.019 905 A HA -0.121 4.196 4.320 -0.004 0.000 0.219 905 A C 2.017 179.714 177.584 0.188 0.000 1.164 905 A CA 1.332 53.474 52.037 0.175 0.000 0.644 905 A CB -0.721 18.334 19.000 0.093 0.000 0.805 905 A HN 0.459 nan 8.150 nan 0.000 0.449 906 N N -1.048 117.661 118.700 0.016 0.000 2.244 906 N HA -0.153 4.585 4.740 -0.004 0.000 0.183 906 N C 1.138 176.278 175.510 -0.617 0.000 1.016 906 N CA 1.137 54.041 53.050 -0.243 0.000 0.866 906 N CB -0.299 38.044 38.487 -0.241 0.000 0.980 906 N HN 0.579 nan 8.380 nan 0.000 0.430 907 Y N 0.670 120.791 120.300 -0.298 0.000 2.538 907 Y HA -0.184 4.364 4.550 -0.003 0.000 0.287 907 Y C 2.503 178.181 175.900 -0.371 0.000 1.157 907 Y CA 0.595 58.456 58.100 -0.399 0.000 1.338 907 Y CB -0.928 37.426 38.460 -0.176 0.000 0.970 907 Y HN 0.285 nan 8.280 nan 0.000 0.564 908 C N -2.845 116.325 119.300 -0.217 0.000 2.514 908 C HA 0.103 4.560 4.460 -0.004 0.000 0.271 908 C C 0.439 175.345 174.990 -0.140 0.000 1.399 908 C CA 0.160 59.103 59.018 -0.126 0.000 1.765 908 C CB -1.534 26.140 27.740 -0.109 0.000 1.893 908 C HN 0.712 nan 8.230 nan 0.000 0.531 909 H N 0.909 119.846 119.070 -0.221 0.000 2.944 909 H HA -0.116 4.437 4.556 -0.004 0.000 0.313 909 H C 0.042 175.222 175.328 -0.247 0.000 1.293 909 H CA 0.631 56.559 56.048 -0.199 0.000 1.173 909 H CB -2.084 27.612 29.762 -0.109 0.000 1.420 909 H HN 0.694 nan 8.280 nan 0.000 0.432 910 T N -1.663 112.664 114.554 -0.377 0.000 2.776 910 T HA 0.490 4.838 4.350 -0.004 0.000 0.292 910 T C 0.727 175.381 174.700 -0.078 0.000 0.921 910 T CA -0.462 61.416 62.100 -0.368 0.000 1.038 910 T CB 1.653 69.931 68.868 -0.984 0.000 0.910 910 T HN 0.299 nan 8.240 nan 0.000 0.536 911 S N 2.199 117.854 115.700 -0.074 0.000 2.693 911 S HA 0.161 4.628 4.470 -0.004 0.000 0.276 911 S C 1.725 176.230 174.600 -0.159 0.000 1.192 911 S CA -0.924 57.169 58.200 -0.177 0.000 0.994 911 S CB 1.008 64.087 63.200 -0.201 0.000 1.012 911 S HN 0.774 nan 8.310 nan 0.000 0.550 912 Q N 0.821 120.305 119.800 -0.528 0.000 2.250 912 Q HA -0.198 4.140 4.340 -0.004 0.000 0.215 912 Q C 1.308 177.256 176.000 -0.087 0.000 1.002 912 Q CA 1.758 57.402 55.803 -0.265 0.000 0.910 912 Q CB -0.753 27.790 28.738 -0.325 0.000 0.939 912 Q HN 0.784 nan 8.270 nan 0.000 0.416 913 G N 1.686 110.426 108.800 -0.100 0.000 3.814 913 G HA2 0.245 4.202 3.960 -0.004 0.000 0.293 913 G HA3 0.245 4.202 3.960 -0.004 0.000 0.293 913 G C -0.815 174.064 174.900 -0.035 0.000 1.243 913 G CA 0.148 45.216 45.100 -0.053 0.000 1.053 913 G HN 0.367 nan 8.290 nan 0.000 0.562 914 D N -1.315 119.076 120.400 -0.014 0.000 3.018 914 D HA -0.010 4.627 4.640 -0.004 0.000 0.188 914 D C -2.659 173.654 176.300 0.021 0.000 1.300 914 D CA -0.892 53.111 54.000 0.005 0.000 1.411 914 D CB -0.090 40.705 40.800 -0.007 0.000 1.234 914 D HN 0.117 nan 8.370 nan 0.000 0.695 915 P HA 0.268 nan 4.420 nan 0.000 0.244 915 P C -0.293 177.105 177.300 0.163 0.000 1.632 915 P CA -0.204 62.997 63.100 0.168 0.000 0.944 915 P CB 0.063 31.938 31.700 0.293 0.000 1.569 916 I N 0.227 120.853 120.570 0.093 0.000 2.362 916 I HA 0.492 4.660 4.170 -0.004 0.000 0.289 916 I C 0.772 176.939 176.117 0.084 0.000 0.994 916 I CA -0.867 60.507 61.300 0.123 0.000 1.158 916 I CB 1.494 39.546 38.000 0.086 0.000 1.315 916 I HN -0.087 nan 8.210 nan 0.000 0.451 917 G N 6.649 115.572 108.800 0.206 0.000 2.461 917 G HA2 0.652 4.609 3.960 -0.004 0.000 0.323 917 G HA3 0.652 4.609 3.960 -0.004 0.000 0.323 917 G C -0.822 174.126 174.900 0.079 0.000 1.229 917 G CA -0.572 44.617 45.100 0.148 0.000 0.941 917 G HN 0.462 nan 8.290 nan 0.000 0.477 918 L N 3.076 124.240 121.223 -0.099 0.000 2.255 918 L HA 0.426 4.764 4.340 -0.004 0.000 0.289 918 L C -0.051 176.726 176.870 -0.156 0.000 1.046 918 L CA -0.481 54.177 54.840 -0.304 0.000 0.816 918 L CB 1.236 42.730 42.059 -0.942 0.000 1.197 918 L HN 0.356 nan 8.230 nan 0.000 0.427 919 I N 4.331 124.949 120.570 0.081 0.000 2.359 919 I HA 0.318 4.485 4.170 -0.004 0.000 0.294 919 I C -0.270 176.107 176.117 0.434 0.000 0.987 919 I CA -0.650 60.825 61.300 0.292 0.000 1.225 919 I CB 1.438 39.581 38.000 0.239 0.000 1.366 919 I HN 0.482 nan 8.210 nan 0.000 0.466 920 L N 7.438 129.002 121.223 0.569 0.000 2.395 920 L HA 0.349 4.687 4.340 -0.004 0.000 0.269 920 L C -0.535 176.609 176.870 0.457 0.000 1.133 920 L CA -0.446 54.702 54.840 0.513 0.000 0.812 920 L CB 0.843 43.200 42.059 0.497 0.000 1.125 920 L HN 0.464 nan 8.230 nan 0.000 0.452 921 L N 2.239 123.645 121.223 0.304 0.000 2.265 921 L HA 0.544 4.881 4.340 -0.004 0.000 0.289 921 L C 0.403 177.321 176.870 0.081 0.000 1.033 921 L CA -0.247 54.658 54.840 0.108 0.000 0.814 921 L CB 1.323 43.407 42.059 0.042 0.000 1.203 921 L HN 0.685 nan 8.230 nan 0.000 0.423 922 G N 2.191 111.031 108.800 0.066 0.000 2.415 922 G HA2 0.309 4.267 3.960 -0.004 0.000 0.327 922 G HA3 0.309 4.267 3.960 -0.004 0.000 0.327 922 G C -0.941 173.828 174.900 -0.219 0.000 1.182 922 G CA -0.403 44.662 45.100 -0.058 0.000 0.924 922 G HN 0.573 nan 8.290 nan 0.000 0.470 923 E N 0.646 120.673 120.200 -0.289 0.000 2.299 923 E HA 0.325 4.672 4.350 -0.004 0.000 0.272 923 E C -0.374 175.993 176.600 -0.388 0.000 1.043 923 E CA -0.318 55.888 56.400 -0.325 0.000 0.895 923 E CB 1.123 30.624 29.700 -0.332 0.000 1.011 923 E HN 0.414 nan 8.360 nan 0.000 0.432 924 V N 1.791 121.491 119.914 -0.357 0.000 2.577 924 V HA 0.688 4.805 4.120 -0.004 0.000 0.303 924 V C -0.544 175.402 176.094 -0.247 0.000 1.042 924 V CA -0.603 61.456 62.300 -0.402 0.000 0.872 924 V CB 1.479 32.811 31.823 -0.819 0.000 0.998 924 V HN 0.690 nan 8.190 nan 0.000 0.423 925 A N 5.652 128.374 122.820 -0.163 0.000 2.671 925 A HA 0.584 4.901 4.320 -0.004 0.000 0.306 925 A C 0.695 178.142 177.584 -0.228 0.000 1.473 925 A CA -0.267 51.670 52.037 -0.167 0.000 1.155 925 A CB -0.265 18.620 19.000 -0.190 0.000 1.123 925 A HN 1.079 nan 8.150 nan 0.000 0.545 926 L N 2.493 123.603 121.223 -0.189 0.000 2.127 926 L HA 0.173 4.511 4.340 -0.004 0.000 0.203 926 L C 2.218 179.036 176.870 -0.087 0.000 1.080 926 L CA 1.087 55.852 54.840 -0.125 0.000 0.768 926 L CB -0.743 41.259 42.059 -0.095 0.000 0.924 926 L HN 0.921 nan 8.230 nan 0.000 0.444 927 G N 0.886 109.537 108.800 -0.248 0.000 2.629 927 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.313 927 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.313 927 G C 0.047 174.898 174.900 -0.083 0.000 1.217 927 G CA 0.340 45.197 45.100 -0.405 0.000 0.994 927 G HN 0.435 nan 8.290 nan 0.000 0.549 928 N N 1.110 119.933 118.700 0.206 0.000 2.408 928 N HA 0.509 5.246 4.740 -0.004 0.000 0.280 928 N C -0.381 175.198 175.510 0.115 0.000 1.002 928 N CA -0.311 52.837 53.050 0.163 0.000 0.907 928 N CB 1.442 40.012 38.487 0.137 0.000 1.161 928 N HN 0.442 nan 8.380 nan 0.000 0.488 929 M N 2.220 121.897 119.600 0.129 0.000 2.113 929 M HA 0.144 4.621 4.480 -0.004 0.000 0.352 929 M C -0.613 175.807 176.300 0.199 0.000 1.170 929 M CA -0.726 54.658 55.300 0.141 0.000 1.053 929 M CB 0.767 33.444 32.600 0.129 0.000 1.601 929 M HN 0.419 nan 8.290 nan 0.000 0.459 930 Y N 4.285 124.589 120.300 0.008 0.000 2.697 930 Y HA 0.076 4.626 4.550 -0.000 0.000 0.349 930 Y C -0.035 175.849 175.900 -0.026 0.000 1.120 930 Y CA -0.352 57.744 58.100 -0.005 0.000 1.468 930 Y CB -0.059 38.401 38.460 -0.001 0.000 1.182 930 Y HN 0.575 nan 8.280 nan 0.000 0.525 931 E N 6.834 127.071 120.200 0.062 0.000 2.259 931 E HA 0.369 4.716 4.350 -0.004 0.000 0.281 931 E C -1.023 175.385 176.600 -0.319 0.000 1.037 931 E CA -0.267 56.053 56.400 -0.133 0.000 0.854 931 E CB 1.071 30.762 29.700 -0.015 0.000 1.051 931 E HN 0.563 nan 8.360 nan 0.000 0.409 932 L N 3.379 124.440 121.223 -0.271 0.000 2.516 932 L HA 0.223 4.561 4.340 -0.004 0.000 0.267 932 L C 0.517 177.326 176.870 -0.102 0.000 0.957 932 L CA -0.426 54.279 54.840 -0.226 0.000 0.860 932 L CB 1.689 43.590 42.059 -0.262 0.000 1.265 932 L HN 0.445 nan 8.230 nan 0.000 0.403 933 K N 0.583 120.874 120.400 -0.182 0.000 2.284 933 K HA 0.159 4.477 4.320 -0.004 0.000 0.198 933 K C -0.053 176.253 176.600 -0.490 0.000 1.048 933 K CA 0.537 56.610 56.287 -0.357 0.000 0.987 933 K CB 0.317 32.477 32.500 -0.567 0.000 0.800 933 K HN 0.533 nan 8.250 nan 0.000 0.486 934 H N -0.903 118.194 119.070 0.044 0.000 2.824 934 H HA 0.548 5.101 4.556 -0.005 0.000 0.345 934 H C -0.744 174.518 175.328 -0.111 0.000 1.252 934 H CA -1.080 54.952 56.048 -0.027 0.000 1.246 934 H CB 1.035 30.777 29.762 -0.033 0.000 1.908 934 H HN 0.016 nan 8.280 nan 0.000 0.601 935 A N 0.204 122.952 122.820 -0.121 0.000 2.322 935 A HA 0.578 4.896 4.320 -0.004 0.000 0.269 935 A C -0.450 176.903 177.584 -0.385 0.000 1.094 935 A CA -0.338 51.424 52.037 -0.458 0.000 0.807 935 A CB 0.275 18.967 19.000 -0.513 0.000 1.047 935 A HN 0.546 nan 8.150 nan 0.000 0.487 936 S N 1.068 116.425 115.700 -0.572 0.000 2.423 936 S HA 0.216 4.683 4.470 -0.004 0.000 0.213 936 S C -1.008 173.492 174.600 -0.166 0.000 1.131 936 S CA -0.517 57.565 58.200 -0.196 0.000 1.155 936 S CB 0.059 63.348 63.200 0.149 0.000 1.202 936 S HN 0.663 nan 8.310 nan 0.000 0.441 937 H N 3.309 122.454 119.070 0.125 0.000 2.998 937 H HA 0.227 4.780 4.556 -0.005 0.000 0.241 937 H C 0.425 175.832 175.328 0.133 0.000 1.852 937 H CA 0.018 56.149 56.048 0.139 0.000 1.419 937 H CB -0.592 29.229 29.762 0.097 0.000 1.793 937 H HN 0.592 nan 8.280 nan 0.000 0.553 938 I N -1.022 119.669 120.570 0.202 0.000 2.321 938 I HA 0.207 4.374 4.170 -0.004 0.000 0.291 938 I C 1.301 177.452 176.117 0.058 0.000 0.998 938 I CA -0.675 60.678 61.300 0.089 0.000 1.227 938 I CB 1.772 39.769 38.000 -0.005 0.000 1.368 938 I HN 0.064 nan 8.210 nan 0.000 0.466 939 S N 5.035 120.753 115.700 0.031 0.000 2.365 939 S HA -0.217 4.251 4.470 -0.004 0.000 0.225 939 S C 0.784 175.258 174.600 -0.211 0.000 1.039 939 S CA 1.275 59.457 58.200 -0.031 0.000 1.033 939 S CB -0.636 62.564 63.200 -0.001 0.000 0.887 939 S HN 0.867 nan 8.310 nan 0.000 0.447 940 K N 0.408 120.680 120.400 -0.213 0.000 2.413 940 K HA 0.670 4.987 4.320 -0.004 0.000 0.257 940 K C -1.356 175.089 176.600 -0.258 0.000 0.946 940 K CA -0.970 55.187 56.287 -0.217 0.000 0.823 940 K CB 1.488 33.930 32.500 -0.096 0.000 1.109 940 K HN 0.089 nan 8.250 nan 0.000 0.427 941 L N 5.196 126.242 121.223 -0.296 0.000 2.275 941 L HA 0.492 4.829 4.340 -0.004 0.000 0.288 941 L C -2.212 174.574 176.870 -0.140 0.000 1.046 941 L CA -1.794 52.919 54.840 -0.212 0.000 0.805 941 L CB 0.576 42.516 42.059 -0.198 0.000 1.193 941 L HN 0.747 nan 8.230 nan 0.000 0.426 942 P HA 0.187 nan 4.420 nan 0.000 0.274 942 P C -1.106 176.100 177.300 -0.158 0.000 1.256 942 P CA -0.627 62.371 63.100 -0.168 0.000 0.795 942 P CB 0.564 32.124 31.700 -0.233 0.000 1.038 943 K N -0.309 120.016 120.400 -0.125 0.000 2.436 943 K HA 0.377 4.695 4.320 -0.004 0.000 0.275 943 K C 1.366 177.875 176.600 -0.151 0.000 0.999 943 K CA 1.168 57.389 56.287 -0.110 0.000 0.980 943 K CB -0.714 31.744 32.500 -0.071 0.000 0.919 943 K HN 0.829 nan 8.250 nan 0.000 0.484 944 G N 1.319 110.014 108.800 -0.175 0.000 2.195 944 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.246 944 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.246 944 G C -0.250 174.435 174.900 -0.359 0.000 0.984 944 G CA 0.035 45.004 45.100 -0.218 0.000 0.633 944 G HN 0.458 nan 8.290 nan 0.000 0.525 945 K N -0.307 119.865 120.400 -0.380 0.000 2.358 945 K HA 0.647 4.964 4.320 -0.004 0.000 0.260 945 K C 0.428 176.888 176.600 -0.234 0.000 0.956 945 K CA -0.616 55.487 56.287 -0.306 0.000 0.834 945 K CB 0.913 33.297 32.500 -0.193 0.000 1.102 945 K HN 0.420 nan 8.250 nan 0.000 0.431 946 H N -0.788 118.315 119.070 0.054 0.000 2.654 946 H HA 0.103 4.657 4.556 -0.005 0.000 0.264 946 H C 0.168 175.531 175.328 0.058 0.000 0.954 946 H CA -0.135 55.944 56.048 0.053 0.000 1.199 946 H CB 0.899 30.668 29.762 0.012 0.000 1.446 946 H HN 0.516 nan 8.280 nan 0.000 0.516 947 S N -0.131 115.680 115.700 0.186 0.000 2.638 947 S HA 0.597 5.064 4.470 -0.004 0.000 0.274 947 S C -0.919 173.788 174.600 0.179 0.000 1.157 947 S CA -1.009 57.275 58.200 0.141 0.000 0.826 947 S CB 2.078 65.326 63.200 0.079 0.000 1.139 947 S HN -0.071 nan 8.310 nan 0.000 0.474 948 V N 0.998 120.977 119.914 0.108 0.000 2.630 948 V HA 0.594 4.711 4.120 -0.004 0.000 0.305 948 V C -0.142 175.865 176.094 -0.145 0.000 1.046 948 V CA -0.754 61.539 62.300 -0.010 0.000 0.934 948 V CB 1.631 33.373 31.823 -0.135 0.000 1.003 948 V HN 0.948 nan 8.190 nan 0.000 0.451 949 K N 2.570 122.855 120.400 -0.192 0.000 2.404 949 K HA 0.477 4.794 4.320 -0.004 0.000 0.257 949 K C 0.305 176.670 176.600 -0.391 0.000 1.026 949 K CA -0.353 55.740 56.287 -0.323 0.000 0.951 949 K CB 0.978 33.368 32.500 -0.182 0.000 1.203 949 K HN 1.000 nan 8.250 nan 0.000 0.446 950 G N 4.261 112.752 108.800 -0.516 0.000 2.313 950 G HA2 0.130 4.087 3.960 -0.004 0.000 0.250 950 G HA3 0.130 4.087 3.960 -0.004 0.000 0.250 950 G C -0.119 174.696 174.900 -0.142 0.000 1.281 950 G CA -0.349 44.601 45.100 -0.249 0.000 0.917 950 G HN 0.558 nan 8.290 nan 0.000 0.501 951 L N 2.920 124.088 121.223 -0.091 0.000 2.315 951 L HA 0.418 4.756 4.340 -0.004 0.000 0.283 951 L C 1.212 178.057 176.870 -0.042 0.000 1.089 951 L CA -0.218 54.581 54.840 -0.069 0.000 0.833 951 L CB 0.990 43.008 42.059 -0.068 0.000 1.170 951 L HN 0.565 nan 8.230 nan 0.000 0.442 952 G N 1.857 110.647 108.800 -0.017 0.000 2.462 952 G HA2 0.359 4.317 3.960 -0.004 0.000 0.319 952 G HA3 0.359 4.317 3.960 -0.004 0.000 0.319 952 G C 0.533 175.426 174.900 -0.013 0.000 1.171 952 G CA -0.617 44.472 45.100 -0.018 0.000 0.920 952 G HN 0.802 nan 8.290 nan 0.000 0.499 953 K N -1.051 119.318 120.400 -0.051 0.000 2.418 953 K HA 0.075 4.392 4.320 -0.004 0.000 0.195 953 K C 0.240 176.862 176.600 0.037 0.000 1.035 953 K CA 0.546 56.823 56.287 -0.017 0.000 1.003 953 K CB 0.243 32.723 32.500 -0.033 0.000 0.793 953 K HN 0.227 nan 8.250 nan 0.000 0.494 954 T N 2.837 117.438 114.554 0.077 0.000 2.801 954 T HA 0.175 4.523 4.350 -0.004 0.000 0.306 954 T C -0.553 174.302 174.700 0.259 0.000 1.020 954 T CA -0.747 61.490 62.100 0.228 0.000 0.948 954 T CB 1.339 70.478 68.868 0.450 0.000 0.962 954 T HN 0.212 nan 8.240 nan 0.000 0.465 955 T N 2.944 117.602 114.554 0.173 0.000 2.909 955 T HA 0.482 4.830 4.350 -0.004 0.000 0.286 955 T C -2.647 172.146 174.700 0.155 0.000 1.002 955 T CA -2.349 59.855 62.100 0.173 0.000 1.074 955 T CB 0.802 69.752 68.868 0.137 0.000 0.984 955 T HN 0.194 nan 8.240 nan 0.000 0.495 956 P HA 0.038 nan 4.420 nan 0.000 0.266 956 P C -0.193 177.171 177.300 0.106 0.000 1.195 956 P CA -0.137 63.048 63.100 0.142 0.000 0.768 956 P CB 0.341 32.153 31.700 0.186 0.000 0.838 957 D N 5.005 125.454 120.400 0.082 0.000 2.383 957 D HA -0.033 4.604 4.640 -0.004 0.000 0.275 957 D C -0.856 175.472 176.300 0.048 0.000 1.344 957 D CA -1.569 52.467 54.000 0.060 0.000 0.984 957 D CB 0.233 41.062 40.800 0.047 0.000 1.104 957 D HN 0.226 nan 8.370 nan 0.000 0.524 958 P HA -0.186 nan 4.420 nan 0.000 0.218 958 P C 1.266 178.580 177.300 0.023 0.000 1.146 958 P CA 0.649 63.771 63.100 0.037 0.000 0.820 958 P CB 0.153 31.878 31.700 0.041 0.000 0.778 959 S N -0.940 114.774 115.700 0.023 0.000 2.571 959 S HA -0.012 4.455 4.470 -0.004 0.000 0.245 959 S C 1.300 175.905 174.600 0.009 0.000 0.976 959 S CA 0.810 59.020 58.200 0.016 0.000 0.954 959 S CB -0.768 62.443 63.200 0.018 0.000 0.756 959 S HN 0.241 nan 8.310 nan 0.000 0.535 960 A N 0.823 123.647 122.820 0.006 0.000 2.568 960 A HA 0.404 4.722 4.320 -0.004 0.000 0.287 960 A C 0.127 177.697 177.584 -0.024 0.000 0.967 960 A CA -0.518 51.516 52.037 -0.005 0.000 1.004 960 A CB 0.056 19.057 19.000 0.003 0.000 1.233 960 A HN 0.322 nan 8.150 nan 0.000 0.513 961 N N 1.682 120.368 118.700 -0.022 0.000 3.234 961 N HA 0.232 4.970 4.740 -0.004 0.000 0.272 961 N C -0.151 175.326 175.510 -0.056 0.000 1.254 961 N CA -0.213 52.812 53.050 -0.042 0.000 1.087 961 N CB -0.157 38.316 38.487 -0.024 0.000 1.356 961 N HN 0.517 nan 8.380 nan 0.000 0.511 962 I N 1.509 122.036 120.570 -0.072 0.000 3.248 962 I HA -0.281 3.887 4.170 -0.004 0.000 0.344 962 I C 0.381 176.454 176.117 -0.073 0.000 1.190 962 I CA 1.053 62.309 61.300 -0.074 0.000 1.489 962 I CB 0.178 38.118 38.000 -0.100 0.000 1.285 962 I HN 0.418 nan 8.210 nan 0.000 0.516 963 S N 8.413 124.082 115.700 -0.052 0.000 2.542 963 S HA 0.481 4.949 4.470 -0.004 0.000 0.245 963 S C -0.553 174.024 174.600 -0.039 0.000 1.325 963 S CA -1.049 57.121 58.200 -0.049 0.000 1.176 963 S CB 0.912 64.091 63.200 -0.035 0.000 1.045 963 S HN 0.493 nan 8.310 nan 0.000 0.481 964 L N -0.242 120.954 121.223 -0.045 0.000 2.375 964 L HA 0.722 5.060 4.340 -0.004 0.000 0.268 964 L C -0.418 176.437 176.870 -0.024 0.000 1.058 964 L CA 0.118 54.941 54.840 -0.028 0.000 0.803 964 L CB -0.709 41.338 42.059 -0.019 0.000 1.212 964 L HN 0.550 nan 8.230 nan 0.000 0.451 965 D N 2.091 122.483 120.400 -0.015 0.000 2.706 965 D HA -0.116 4.521 4.640 -0.004 0.000 0.230 965 D C 1.353 177.645 176.300 -0.012 0.000 1.184 965 D CA 1.745 55.738 54.000 -0.011 0.000 0.628 965 D CB -1.195 39.599 40.800 -0.011 0.000 1.019 965 D HN 1.277 nan 8.370 nan 0.000 0.415 966 G N -2.322 106.471 108.800 -0.013 0.000 2.196 966 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.268 966 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.268 966 G C 0.457 175.347 174.900 -0.016 0.000 0.975 966 G CA 0.521 45.615 45.100 -0.009 0.000 0.648 966 G HN 0.966 nan 8.290 nan 0.000 0.538 967 V N -0.338 119.558 119.914 -0.031 0.000 2.472 967 V HA 0.590 4.707 4.120 -0.004 0.000 0.290 967 V C 0.035 176.087 176.094 -0.070 0.000 1.037 967 V CA -1.573 60.694 62.300 -0.055 0.000 0.908 967 V CB 1.783 33.565 31.823 -0.068 0.000 0.985 967 V HN 0.198 nan 8.190 nan 0.000 0.454 968 D N 2.551 122.900 120.400 -0.085 0.000 2.283 968 D HA 0.528 5.165 4.640 -0.004 0.000 0.248 968 D C -0.765 175.447 176.300 -0.147 0.000 1.072 968 D CA -0.127 53.815 54.000 -0.097 0.000 0.929 968 D CB 2.577 43.332 40.800 -0.075 0.000 1.182 968 D HN 0.428 nan 8.370 nan 0.000 0.433 969 V N 2.465 122.273 119.914 -0.177 0.000 2.462 969 V HA 0.218 4.335 4.120 -0.004 0.000 0.288 969 V C -2.521 173.345 176.094 -0.380 0.000 1.020 969 V CA -1.429 60.681 62.300 -0.317 0.000 0.857 969 V CB 1.799 33.414 31.823 -0.346 0.000 1.013 969 V HN 0.357 nan 8.190 nan 0.000 0.431 970 P HA 0.239 nan 4.420 nan 0.000 0.214 970 P C 0.136 177.346 177.300 -0.151 0.000 1.849 970 P CA -0.240 62.762 63.100 -0.162 0.000 1.022 970 P CB 0.153 31.861 31.700 0.014 0.000 1.912 971 L N -0.169 120.882 121.223 -0.286 0.000 2.533 971 L HA 0.584 4.922 4.340 -0.004 0.000 0.239 971 L C 0.107 177.014 176.870 0.062 0.000 1.376 971 L CA 0.119 54.915 54.840 -0.074 0.000 1.240 971 L CB -0.749 41.234 42.059 -0.128 0.000 1.487 971 L HN 0.076 nan 8.230 nan 0.000 0.419 972 G N -0.122 108.742 108.800 0.107 0.000 2.513 972 G HA2 0.406 4.364 3.960 -0.004 0.000 0.317 972 G HA3 0.406 4.364 3.960 -0.004 0.000 0.317 972 G C -0.446 174.509 174.900 0.091 0.000 1.277 972 G CA -0.381 44.766 45.100 0.078 0.000 0.955 972 G HN 0.221 nan 8.290 nan 0.000 0.484 973 T N 0.711 115.304 114.554 0.064 0.000 2.932 973 T HA 0.341 4.689 4.350 -0.004 0.000 0.312 973 T C 1.381 176.115 174.700 0.057 0.000 1.071 973 T CA 0.862 62.994 62.100 0.054 0.000 1.128 973 T CB 0.463 69.352 68.868 0.035 0.000 0.984 973 T HN 0.776 nan 8.240 nan 0.000 0.549 974 G N 4.889 113.715 108.800 0.043 0.000 2.401 974 G HA2 0.221 4.179 3.960 -0.004 0.000 0.288 974 G HA3 0.221 4.179 3.960 -0.004 0.000 0.288 974 G C 0.032 174.977 174.900 0.076 0.000 0.917 974 G CA -0.384 44.752 45.100 0.060 0.000 1.610 974 G HN 0.553 nan 8.290 nan 0.000 0.439 975 I N 2.031 122.653 120.570 0.086 0.000 2.396 975 I HA 0.125 4.293 4.170 -0.004 0.000 0.292 975 I C 1.071 177.240 176.117 0.087 0.000 0.999 975 I CA -1.212 60.134 61.300 0.076 0.000 1.310 975 I CB 1.107 39.147 38.000 0.066 0.000 1.404 975 I HN 0.464 nan 8.210 nan 0.000 0.496 976 S N 4.300 120.043 115.700 0.071 0.000 2.670 976 S HA 0.056 4.524 4.470 -0.004 0.000 0.308 976 S C 0.747 175.382 174.600 0.059 0.000 1.232 976 S CA -0.579 57.659 58.200 0.063 0.000 1.126 976 S CB -0.527 62.701 63.200 0.046 0.000 0.897 976 S HN 0.746 nan 8.310 nan 0.000 0.508 977 S N 3.048 118.787 115.700 0.065 0.000 2.592 977 S HA 0.265 4.732 4.470 -0.004 0.000 0.256 977 S C 1.333 175.955 174.600 0.037 0.000 1.369 977 S CA -0.182 58.049 58.200 0.052 0.000 0.984 977 S CB 0.071 63.301 63.200 0.051 0.000 0.919 977 S HN 0.968 nan 8.310 nan 0.000 0.576 978 G N -0.645 108.174 108.800 0.031 0.000 2.985 978 G HA2 0.269 4.227 3.960 -0.004 0.000 0.209 978 G HA3 0.269 4.227 3.960 -0.004 0.000 0.209 978 G C -0.000 174.910 174.900 0.018 0.000 1.165 978 G CA -0.142 44.973 45.100 0.024 0.000 0.776 978 G HN 0.649 nan 8.290 nan 0.000 0.541 979 V N 2.429 122.351 119.914 0.014 0.000 2.313 979 V HA 0.053 4.170 4.120 -0.004 0.000 0.252 979 V C 0.799 176.891 176.094 -0.004 0.000 1.112 979 V CA -0.302 61.999 62.300 0.002 0.000 0.984 979 V CB -0.091 31.727 31.823 -0.009 0.000 1.157 979 V HN 0.435 nan 8.190 nan 0.000 0.493 980 N N 3.482 122.184 118.700 0.005 0.000 2.251 980 N HA -0.122 4.615 4.740 -0.004 0.000 0.181 980 N C 0.910 176.429 175.510 0.015 0.000 1.019 980 N CA 0.651 53.706 53.050 0.007 0.000 0.862 980 N CB -0.424 38.071 38.487 0.013 0.000 0.992 980 N HN 0.680 nan 8.380 nan 0.000 0.429 981 D N -0.012 120.402 120.400 0.024 0.000 2.537 981 D HA -0.104 4.534 4.640 -0.004 0.000 0.246 981 D C -0.014 176.316 176.300 0.051 0.000 1.287 981 D CA 0.720 54.751 54.000 0.051 0.000 1.074 981 D CB -0.881 39.948 40.800 0.049 0.000 1.021 981 D HN 0.331 nan 8.370 nan 0.000 0.470 982 T N -2.742 111.830 114.554 0.030 0.000 2.843 982 T HA 0.422 4.769 4.350 -0.004 0.000 0.302 982 T C 0.281 174.991 174.700 0.016 0.000 1.232 982 T CA -0.821 61.223 62.100 -0.093 0.000 1.009 982 T CB 1.573 70.364 68.868 -0.128 0.000 1.254 982 T HN -0.171 nan 8.240 nan 0.000 0.504 983 S N 1.353 117.054 115.700 0.001 0.000 2.575 983 S HA 0.383 4.851 4.470 -0.004 0.000 0.215 983 S C 0.209 174.818 174.600 0.015 0.000 0.966 983 S CA -0.226 58.016 58.200 0.069 0.000 0.911 983 S CB -0.339 62.937 63.200 0.126 0.000 0.780 983 S HN 0.466 nan 8.310 nan 0.000 0.514 984 L N 1.080 122.294 121.223 -0.015 0.000 2.346 984 L HA 0.467 4.805 4.340 -0.004 0.000 0.274 984 L C 0.473 177.279 176.870 -0.107 0.000 1.007 984 L CA -0.471 54.357 54.840 -0.020 0.000 0.818 984 L CB 1.860 43.944 42.059 0.043 0.000 1.284 984 L HN 0.112 nan 8.230 nan 0.000 0.424 985 L N 1.969 123.059 121.223 -0.221 0.000 2.253 985 L HA 0.106 4.443 4.340 -0.004 0.000 0.205 985 L C -0.309 176.127 176.870 -0.723 0.000 1.078 985 L CA 0.567 55.113 54.840 -0.490 0.000 0.805 985 L CB 0.019 41.655 42.059 -0.706 0.000 0.963 985 L HN 0.403 nan 8.230 nan 0.000 0.459 986 Y N -0.270 120.090 120.300 0.100 0.000 2.496 986 Y HA 0.286 4.833 4.550 -0.004 0.000 0.331 986 Y C 0.326 176.275 175.900 0.082 0.000 1.140 986 Y CA -1.897 56.264 58.100 0.102 0.000 1.166 986 Y CB 0.175 38.713 38.460 0.130 0.000 1.249 986 Y HN -0.042 nan 8.280 nan 0.000 0.479 987 N N 1.713 120.543 118.700 0.216 0.000 2.416 987 N HA 0.151 4.888 4.740 -0.004 0.000 0.246 987 N C -0.730 174.787 175.510 0.011 0.000 1.260 987 N CA -0.242 52.825 53.050 0.028 0.000 0.897 987 N CB 0.529 38.978 38.487 -0.063 0.000 1.110 987 N HN 0.638 nan 8.380 nan 0.000 0.439 988 E N 0.547 120.637 120.200 -0.183 0.000 2.393 988 E HA 0.368 4.716 4.350 -0.004 0.000 0.273 988 E C -1.574 174.697 176.600 -0.549 0.000 0.918 988 E CA -0.847 55.455 56.400 -0.164 0.000 0.773 988 E CB 1.224 31.026 29.700 0.171 0.000 1.275 988 E HN 0.438 nan 8.360 nan 0.000 0.451 989 Y N 0.481 120.864 120.300 0.138 0.000 2.429 989 Y HA 0.576 5.123 4.550 -0.005 0.000 0.342 989 Y C -0.508 175.405 175.900 0.023 0.000 1.004 989 Y CA -1.057 57.080 58.100 0.061 0.000 1.075 989 Y CB 1.658 40.178 38.460 0.101 0.000 1.214 989 Y HN 0.400 nan 8.280 nan 0.000 0.455 990 I N 2.909 123.459 120.570 -0.034 0.000 2.656 990 I HA 0.618 4.786 4.170 -0.004 0.000 0.292 990 I C -0.889 174.989 176.117 -0.398 0.000 1.144 990 I CA -0.997 60.098 61.300 -0.340 0.000 1.038 990 I CB 2.114 39.708 38.000 -0.677 0.000 1.244 990 I HN 0.383 nan 8.210 nan 0.000 0.420 991 V N 1.853 121.487 119.914 -0.467 0.000 2.735 991 V HA 0.528 4.646 4.120 -0.004 0.000 0.310 991 V C -0.697 175.022 176.094 -0.624 0.000 1.061 991 V CA -0.384 61.643 62.300 -0.454 0.000 0.913 991 V CB 1.638 33.309 31.823 -0.254 0.000 1.005 991 V HN 0.696 nan 8.190 nan 0.000 0.428 992 Y N 0.681 120.935 120.300 -0.076 0.000 2.457 992 Y HA 0.424 4.974 4.550 -0.000 0.000 0.263 992 Y C 0.764 176.634 175.900 -0.050 0.000 1.164 992 Y CA -0.149 57.917 58.100 -0.057 0.000 1.274 992 Y CB 0.571 39.016 38.460 -0.025 0.000 1.097 992 Y HN 0.775 nan 8.280 nan 0.000 0.523 993 D N 0.657 121.051 120.400 -0.010 0.000 2.375 993 D HA 0.162 4.799 4.640 -0.004 0.000 0.247 993 D C 1.127 177.380 176.300 -0.078 0.000 1.061 993 D CA -0.518 53.470 54.000 -0.020 0.000 0.834 993 D CB 1.343 42.146 40.800 0.004 0.000 1.247 993 D HN 0.281 nan 8.370 nan 0.000 0.489 994 I N 1.250 121.804 120.570 -0.027 0.000 2.335 994 I HA -0.112 4.056 4.170 -0.004 0.000 0.251 994 I C 1.543 177.646 176.117 -0.022 0.000 1.129 994 I CA 1.175 62.455 61.300 -0.033 0.000 1.402 994 I CB -0.218 37.772 38.000 -0.017 0.000 1.069 994 I HN 0.272 nan 8.210 nan 0.000 0.424 995 A N 0.338 123.166 122.820 0.013 0.000 2.235 995 A HA -0.038 4.280 4.320 -0.004 0.000 0.208 995 A C 2.092 179.690 177.584 0.023 0.000 1.172 995 A CA 0.482 52.577 52.037 0.097 0.000 0.786 995 A CB -0.632 18.498 19.000 0.216 0.000 0.804 995 A HN 0.650 nan 8.150 nan 0.000 0.479 996 Q N -0.405 119.223 119.800 -0.286 0.000 2.282 996 Q HA 0.276 4.614 4.340 -0.004 0.000 0.205 996 Q C -0.597 175.306 176.000 -0.161 0.000 0.915 996 Q CA 0.070 55.519 55.803 -0.591 0.000 0.949 996 Q CB 0.291 28.523 28.738 -0.843 0.000 1.035 996 Q HN 0.362 nan 8.270 nan 0.000 0.484 997 V N 1.362 121.270 119.914 -0.009 0.000 2.777 997 V HA 0.451 4.569 4.120 -0.004 0.000 0.306 997 V C -1.894 174.020 176.094 -0.300 0.000 1.112 997 V CA -0.853 61.336 62.300 -0.185 0.000 0.917 997 V CB 1.980 33.673 31.823 -0.217 0.000 1.018 997 V HN 0.393 nan 8.190 nan 0.000 0.426 998 N N 6.661 124.972 118.700 -0.649 0.000 2.258 998 N HA 0.437 5.175 4.740 -0.004 0.000 0.299 998 N C -1.140 174.164 175.510 -0.344 0.000 1.047 998 N CA -0.725 52.018 53.050 -0.512 0.000 0.814 998 N CB 2.127 40.215 38.487 -0.664 0.000 1.413 998 N HN 0.747 nan 8.380 nan 0.000 0.478 999 L N 2.521 123.627 121.223 -0.195 0.000 2.462 999 L HA 0.121 4.459 4.340 -0.004 0.000 0.272 999 L C 1.485 178.254 176.870 -0.170 0.000 1.166 999 L CA -0.206 54.562 54.840 -0.120 0.000 0.880 999 L CB 0.443 42.488 42.059 -0.024 0.000 1.142 999 L HN 0.520 nan 8.230 nan 0.000 0.473 1000 K N 2.951 123.225 120.400 -0.210 0.000 2.216 1000 K HA 0.162 4.479 4.320 -0.004 0.000 0.207 1000 K C -0.189 176.116 176.600 -0.492 0.000 1.041 1000 K CA 0.935 56.960 56.287 -0.436 0.000 0.966 1000 K CB 0.191 32.306 32.500 -0.642 0.000 0.955 1000 K HN 0.282 nan 8.250 nan 0.000 0.468 1001 Y N 0.263 120.594 120.300 0.052 0.000 2.524 1001 Y HA 0.447 4.995 4.550 -0.004 0.000 0.344 1001 Y C 0.010 176.021 175.900 0.186 0.000 1.012 1001 Y CA -0.946 57.222 58.100 0.114 0.000 1.068 1001 Y CB 1.573 40.086 38.460 0.089 0.000 1.249 1001 Y HN -0.134 nan 8.280 nan 0.000 0.468 1002 L N 3.329 124.818 121.223 0.443 0.000 2.325 1002 L HA 0.593 4.931 4.340 -0.004 0.000 0.278 1002 L C -1.587 175.552 176.870 0.448 0.000 1.023 1002 L CA -1.054 54.032 54.840 0.410 0.000 0.811 1002 L CB 1.491 43.744 42.059 0.324 0.000 1.249 1002 L HN 0.543 nan 8.230 nan 0.000 0.431 1003 L N 4.475 125.908 121.223 0.350 0.000 2.356 1003 L HA 0.421 4.759 4.340 -0.004 0.000 0.277 1003 L C -0.130 176.877 176.870 0.228 0.000 0.996 1003 L CA -0.179 54.827 54.840 0.277 0.000 0.822 1003 L CB 1.543 43.732 42.059 0.217 0.000 1.256 1003 L HN 0.405 nan 8.230 nan 0.000 0.413 1004 K N 4.140 124.700 120.400 0.267 0.000 2.276 1004 K HA 0.552 4.869 4.320 -0.004 0.000 0.285 1004 K C -1.353 175.294 176.600 0.079 0.000 1.062 1004 K CA -0.290 56.113 56.287 0.194 0.000 0.918 1004 K CB 0.452 33.136 32.500 0.307 0.000 1.055 1004 K HN 0.580 nan 8.250 nan 0.000 0.477 1005 L N 4.731 125.997 121.223 0.072 0.000 2.381 1005 L HA 0.353 4.691 4.340 -0.004 0.000 0.274 1005 L C -0.466 176.425 176.870 0.034 0.000 0.988 1005 L CA -0.892 53.949 54.840 0.001 0.000 0.824 1005 L CB 1.941 43.958 42.059 -0.070 0.000 1.263 1005 L HN 0.563 nan 8.230 nan 0.000 0.410 1006 K N 3.340 123.724 120.400 -0.028 0.000 2.262 1006 K HA 0.319 4.637 4.320 -0.004 0.000 0.282 1006 K C -0.923 175.599 176.600 -0.130 0.000 1.066 1006 K CA -0.330 55.960 56.287 0.005 0.000 0.901 1006 K CB 0.494 33.005 32.500 0.020 0.000 1.089 1006 K HN 0.234 nan 8.250 nan 0.000 0.476 1007 F N 3.913 123.764 119.950 -0.164 0.000 2.512 1007 F HA 0.066 4.590 4.527 -0.004 0.000 0.350 1007 F C 0.649 176.273 175.800 -0.295 0.000 1.212 1007 F CA -0.195 57.597 58.000 -0.346 0.000 1.099 1007 F CB 0.027 38.691 39.000 -0.560 0.000 1.238 1007 F HN 0.567 nan 8.300 nan 0.000 0.600 1008 N N 4.672 123.291 118.700 -0.135 0.000 2.500 1008 N HA 0.175 4.913 4.740 -0.004 0.000 0.236 1008 N C 0.017 175.512 175.510 -0.025 0.000 1.022 1008 N CA -0.188 52.844 53.050 -0.029 0.000 0.935 1008 N CB 0.098 38.574 38.487 -0.019 0.000 1.147 1008 N HN 0.285 nan 8.380 nan 0.000 0.512 1009 F N 2.030 122.058 119.950 0.131 0.000 1.952 1009 F HA 0.166 4.690 4.527 -0.004 0.000 0.223 1009 F C 1.385 177.256 175.800 0.119 0.000 0.960 1009 F CA 0.564 58.660 58.000 0.160 0.000 1.199 1009 F CB 0.376 39.443 39.000 0.113 0.000 1.957 1009 F HN 0.241 nan 8.300 nan 0.000 0.534 1010 K N -0.856 119.805 120.400 0.435 0.000 2.533 1010 K HA 0.392 4.709 4.320 -0.004 0.000 0.272 1010 K C -0.820 175.867 176.600 0.144 0.000 0.985 1010 K CA -0.505 55.908 56.287 0.211 0.000 0.876 1010 K CB 1.615 34.209 32.500 0.156 0.000 1.452 1010 K HN 0.631 nan 8.250 nan 0.000 0.439 1011 T N 0.000 114.606 114.554 0.086 0.000 3.816 1011 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 1011 T CA 0.000 62.132 62.100 0.054 0.000 1.349 1011 T CB 0.000 68.893 68.868 0.042 0.000 0.612 1011 T HN 0.000 nan 8.240 nan 0.000 0.658